2,2-dimethylhexane;2,5-dimethylhexane;N-(5,5-dimethylhexyl)acetamide;2,2-dimethylpentane;2,2-dimethylpropane;2,2-dimethylpropan-1-ol;2,2-dimethylpropylbenzene;4-(2,2-dimethylpropyl)phenol;2,2,3-trimethylbutane;2,2,4-trimethylpentane

C80H163NO3 — CID 159101923

IUPAC2,2-dimethylhexane;2,5-dimethylhexane;N-(5,5-dimethylhexyl)acetamide;2,2-dimethylpentane;2,2-dimethylpropane;2,2-dimethylpropan-1-ol;2,2-dimethylpropylbenzene;4-(2,2-dimethylpropyl)phenol;2,2,3-trimethylbutane;2,2,4-trimethylpentane
SMILESCC(=O)NCCCCC(C)(C)C.CC(C)(C)C.CC(C)(C)CO.CC(C)(C)Cc1ccc(O)cc1.CC(C)(C)Cc1ccccc1.CC(C)C(C)(C)C.CC(C)CC(C)(C)C.CC(C)CCC(C)C.CCCC(C)(C)C.CCCCC(C)(C)C
InChIInChI=1S/C11H16O.C11H16.C10H21NO.3C8H18.2C7H16.C5H12O.C5H12/c1-11(2,3)8-9-4-6-10(12)7-5-9;1-11(2,3)9-10-7-5-4-6-8-10;1-9(12)11-8-6-5-7-10(2,3)4;1-7(2)6-8(3,4)5;1-7(2)5-6-8(3)4;1-5-6-7-8(2,3)4;1-6(2)7(3,4)5;1-5-6-7(2,3)4;1-5(2,3)4-6;1-5(2,3)4/h4-7,12H,8H2,1-3H3;4-8H,9H2,1-3H3;5-8H2,1-4H3,(H,11,12);7H,6H2,1-5H3;7-8H,5-6H2,1-4H3;5-7H2,1-4H3;6H,1-5H3;5-6H2,1-4H3;6H,4H2,1-3H3;1-4H3
InChIKeyKDJXCIXCUHVFTH-UHFFFAOYSA-N
MW1187.19 g/mol
LogP26.57
Rot. Bonds13

About 2,2-dimethylhexane;2,5-dimethylhexane;N-(5,5-dimethylhexyl)acetamide;2,2-dimethylpentane;2,2-dimethylpropane;2,2-dimethylpropan-1-ol;2,2-dimethylpropylbenzene;4-(2,2-dimethylpropyl)phenol;2,2,3-trimethylbutane;2,2,4-trimethylpentane

2,2-dimethylhexane;2,5-dimethylhexane;N-(5,5-dimethylhexyl)acetamide;2,2-dimethylpentane;2,2-dimethylpropane;2,2-dimethylpropan-1-ol;2,2-dimethylpropylbenzene;4-(2,2-dimethylpropyl)phenol;2,2,3-trimethylbutane;2,2,4-trimethylpentane (PubChem CID 159101923) has the molecular formula C80H163NO3 and a molecular weight of 1187.19 g/mol. Its IUPAC name is 2,2-dimethylhexane;2,5-dimethylhexane;N-(5,5-dimethylhexyl)acetamide;2,2-dimethylpentane;2,2-dimethylpropane;2,2-dimethylpropan-1-ol;2,2-dimethylpropylbenzene;4-(2,2-dimethylpropyl)phenol;2,2,3-trimethylbutane;2,2,4-trimethylpentane.

Molecular Properties

Compound Name2,2-dimethylhexane;2,5-dimethylhexane;N-(5,5-dimethylhexyl)acetamide;2,2-dimethylpentane;2,2-dimethylpropane;2,2-dimethylpropan-1-ol;2,2-dimethylpropylbenzene;4-(2,2-dimethylpropyl)phenol;2,2,3-trimethylbutane;2,2,4-trimethylpentane
PubChem CID159101923
Molecular FormulaC80H163NO3
Molecular Weight1187.19 g/mol
Exact Mass1186.26
IUPAC Name2,2-dimethylhexane;2,5-dimethylhexane;N-(5,5-dimethylhexyl)acetamide;2,2-dimethylpentane;2,2-dimethylpropane;2,2-dimethylpropan-1-ol;2,2-dimethylpropylbenzene;4-(2,2-dimethylpropyl)phenol;2,2,3-trimethylbutane;2,2,4-trimethylpentane
SMILESCC(=O)NCCCCC(C)(C)C.CC(C)(C)C.CC(C)(C)CO.CC(C)(C)Cc1ccc(O)cc1.CC(C)(C)Cc1ccccc1.CC(C)C(C)(C)C.CC(C)CC(C)(C)C.CC(C)CCC(C)C.CCCC(C)(C)C.CCCCC(C)(C)C
InChIInChI=1S/C11H16O.C11H16.C10H21NO.3C8H18.2C7H16.C5H12O.C5H12/c1-11(2,3)8-9-4-6-10(12)7-5-9;1-11(2,3)9-10-7-5-4-6-8-10;1-9(12)11-8-6-5-7-10(2,3)4;1-7(2)6-8(3,4)5;1-7(2)5-6-8(3)4;1-5-6-7-8(2,3)4;1-6(2)7(3,4)5;1-5-6-7(2,3)4;1-5(2,3)4-6;1-5(2,3)4/h4-7,12H,8H2,1-3H3;4-8H,9H2,1-3H3;5-8H2,1-4H3,(H,11,12);7H,6H2,1-5H3;7-8H,5-6H2,1-4H3;5-7H2,1-4H3;6H,1-5H3;5-6H2,1-4H3;6H,4H2,1-3H3;1-4H3
InChIKeyKDJXCIXCUHVFTH-UHFFFAOYSA-N
XLogP26.57
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001187.19
LogP ≤ 526.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,2-dimethylhexane;2,5-dimethylhexane;N-(5,5-dimethylhexyl)acetamide;2,2-dimethylpentane;2,2-dimethylpropane;2,2-dimethylpropan-1-ol;2,2-dimethylpropylbenzene;4-(2,2-dimethylpropyl)phenol;2,2,3-trimethylbutane;2,2,4-trimethylpentane with MolForge

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Related Compounds

2,2-dimethylpropane;2,2-dimethylpropylbenzene;2,2,3-trimethylbutane
CID 159235518
(2R)-2-amino-3-(4-hydroxyphenyl)-N-(5-methylhexyl)propanamide
CID 104905427
2-benzyl-2-(4-hydroxyphenyl)hexanamide
CID 70049047
(2S)-2-amino-N-(5-methylhexyl)-3-phenylpropanamide
CID 81433070
diaminomethylidene(4,4-dimethylpentyl)azanium;3,3-dimethylbutanoate;5,5-dimethylhexylazanium;4,4-dimethylpentanoate;2,2-dimethylpropylbenzene;bis(5-(2,2-dimethylpropyl)-1H-imidazole-1,3-diium);3-(2,2-dimethylpropyl)-1H-indole;4-(2,2-dimethylpropyl)phenol;methane;2,2,3-trimethylbutane;2,2,3-trimethylpentane;2,2,4-trimethylpentane
CID 162090568
N-[4-(2-benzylsulfanyl-3-hexadecoxypropoxy)butyl]acetamide
CID 71324355
(2S)-2-acetamido-N-butyl-3-(4-hydroxyphenyl)propanamide
CID 102031408
2-benzyl-2-decyl-4-methylhexadecanoic acid
CID 170305051
3-benzyl-3-decyltridecan-2-one
CID 21201320
2,6-dimethylheptan-2-yl 2-phenylacetate
CID 154628411
4-(2-hydroxy-1-phenylundecan-2-yl)phenol
CID 175286085
2-amino-N-decyl-3-phenylpropanamide
CID 122423651

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylhexane;2,5-dimethylhexane;N-(5,5-dimethylhexyl)acetamide;2,2-dimethylpentane;2,2-dimethylpropane;2,2-dimethylpropan-1-ol;2,2-dimethylpropylbenzene;4-(2,2-dimethylpropyl)phenol;2,2,3-trimethylbutane;2,2,4-trimethylpentane?
The IUPAC name of 2,2-dimethylhexane;2,5-dimethylhexane;N-(5,5-dimethylhexyl)acetamide;2,2-dimethylpentane;2,2-dimethylpropane;2,2-dimethylpropan-1-ol;2,2-dimethylpropylbenzene;4-(2,2-dimethylpropyl)phenol;2,2,3-trimethylbutane;2,2,4-trimethylpentane (CID 159101923) is 2,2-dimethylhexane;2,5-dimethylhexane;N-(5,5-dimethylhexyl)acetamide;2,2-dimethylpentane;2,2-dimethylpropane;2,2-dimethylpropan-1-ol;2,2-dimethylpropylbenzene;4-(2,2-dimethylpropyl)phenol;2,2,3-trimethylbutane;2,2,4-trimethylpentane.
What is the SMILES notation for 2,2-dimethylhexane;2,5-dimethylhexane;N-(5,5-dimethylhexyl)acetamide;2,2-dimethylpentane;2,2-dimethylpropane;2,2-dimethylpropan-1-ol;2,2-dimethylpropylbenzene;4-(2,2-dimethylpropyl)phenol;2,2,3-trimethylbutane;2,2,4-trimethylpentane?
The canonical SMILES for 2,2-dimethylhexane;2,5-dimethylhexane;N-(5,5-dimethylhexyl)acetamide;2,2-dimethylpentane;2,2-dimethylpropane;2,2-dimethylpropan-1-ol;2,2-dimethylpropylbenzene;4-(2,2-dimethylpropyl)phenol;2,2,3-trimethylbutane;2,2,4-trimethylpentane is CC(=O)NCCCCC(C)(C)C.CC(C)(C)C.CC(C)(C)CO.CC(C)(C)Cc1ccc(O)cc1.CC(C)(C)Cc1ccccc1.CC(C)C(C)(C)C.CC(C)CC(C)(C)C.CC(C)CCC(C)C.CCCC(C)(C)C.CCCCC(C)(C)C.
What is the InChIKey of 2,2-dimethylhexane;2,5-dimethylhexane;N-(5,5-dimethylhexyl)acetamide;2,2-dimethylpentane;2,2-dimethylpropane;2,2-dimethylpropan-1-ol;2,2-dimethylpropylbenzene;4-(2,2-dimethylpropyl)phenol;2,2,3-trimethylbutane;2,2,4-trimethylpentane?
The InChIKey is KDJXCIXCUHVFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O.C11H16.C10H21NO.3C8H18.2C7H16.C5H12O.C5H12/c1-11(2,3)8-9-4-6-10(12)7-5-9;1-11(2,3)9-10-7-5-4-6-8-10;1-9(12)11-8-6-5-7-10(2,3)4;1-7(2)6-8(3,4)5;1-7(2)5-6-8(3)4;1-5-6-7-8(2,3)4;1-6(2)7(3,4)5;1-5-6-7(2,3)4;1-5(2,3)4-6;1-5(2,3)4/h4-7,12H,8H2,1-3H3;4-8H,9H2,1-3H3;5-8H2,1-4H3,(H,11,12);7H,6H2,1-5H3;7-8H,5-6H2,1-4H3;5-7H2,1-4H3;6H,1-5H3;5-6H2,1-4H3;6H,4H2,1-3H3;1-4H3.
What are the key properties of 2,2-dimethylhexane;2,5-dimethylhexane;N-(5,5-dimethylhexyl)acetamide;2,2-dimethylpentane;2,2-dimethylpropane;2,2-dimethylpropan-1-ol;2,2-dimethylpropylbenzene;4-(2,2-dimethylpropyl)phenol;2,2,3-trimethylbutane;2,2,4-trimethylpentane?
2,2-dimethylhexane;2,5-dimethylhexane;N-(5,5-dimethylhexyl)acetamide;2,2-dimethylpentane;2,2-dimethylpropane;2,2-dimethylpropan-1-ol;2,2-dimethylpropylbenzene;4-(2,2-dimethylpropyl)phenol;2,2,3-trimethylbutane;2,2,4-trimethylpentane has a molecular weight of 1187.19 g/mol, XLogP of 26.57, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylhexane;2,5-dimethylhexane;N-(5,5-dimethylhexyl)acetamide;2,2-dimethylpentane;2,2-dimethylpropane;2,2-dimethylpropan-1-ol;2,2-dimethylpropylbenzene;4-(2,2-dimethylpropyl)phenol;2,2,3-trimethylbutane;2,2,4-trimethylpentane is sourced from PubChem (CID 159101923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).