1,4-bis(2,2-dimethylpropyl)cyclohexane;2,2,7,7-tetramethyloctane

C28H58 — CID 160533603

IUPAC1,4-bis(2,2-dimethylpropyl)cyclohexane;2,2,7,7-tetramethyloctane
SMILESCC(C)(C)CC1CCC(CC(C)(C)C)CC1.CC(C)(C)CCCCC(C)(C)C
InChIInChI=1S/C16H32.C12H26/c1-15(2,3)11-13-7-9-14(10-8-13)12-16(4,5)6;1-11(2,3)9-7-8-10-12(4,5)6/h13-14H,7-12H2,1-6H3;7-10H2,1-6H3
InChIKeyQVWGXNDZXXASMX-UHFFFAOYSA-N
MW394.77 g/mol
LogP10.30
Rot. Bonds5

About 1,4-bis(2,2-dimethylpropyl)cyclohexane;2,2,7,7-tetramethyloctane

1,4-bis(2,2-dimethylpropyl)cyclohexane;2,2,7,7-tetramethyloctane (PubChem CID 160533603) has the molecular formula C28H58 and a molecular weight of 394.77 g/mol. Its IUPAC name is 1,4-bis(2,2-dimethylpropyl)cyclohexane;2,2,7,7-tetramethyloctane.

Molecular Properties

Compound Name1,4-bis(2,2-dimethylpropyl)cyclohexane;2,2,7,7-tetramethyloctane
PubChem CID160533603
Molecular FormulaC28H58
Molecular Weight394.77 g/mol
Exact Mass394.45
IUPAC Name1,4-bis(2,2-dimethylpropyl)cyclohexane;2,2,7,7-tetramethyloctane
SMILESCC(C)(C)CC1CCC(CC(C)(C)C)CC1.CC(C)(C)CCCCC(C)(C)C
InChIInChI=1S/C16H32.C12H26/c1-15(2,3)11-13-7-9-14(10-8-13)12-16(4,5)6;1-11(2,3)9-7-8-10-12(4,5)6/h13-14H,7-12H2,1-6H3;7-10H2,1-6H3
InChIKeyQVWGXNDZXXASMX-UHFFFAOYSA-N
XLogP10.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.77
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethylbutylcycloheptane;5,5-dimethylhexylcycloheptane;5,5-dimethylhexylcyclohexane;4,4-dimethylpentylcycloheptane;4,4-dimethylpentylcyclohexane;2,2-dimethylpropylcycloheptane
CID 157446599
2,2-dimethylpropane;2,2-dimethylpropylcyclobutane
CID 167591215
[(1R,3R)-3-(2,2-dimethylpropyl)cyclopentyl]methanol
CID 59479700
4,4-dimethylpentylcycloundecane
CID 176613669
tert-butylcyclobutane;tert-butylcyclopropane;2,2-dimethylpropylcyclopropane
CID 160715730
4,4-dimethylpentylsulfonylmethylcyclopropane
CID 159579445
1-(2,2-dimethylpropyl)-3-methylcyclopentane
CID 58530421
1-(2,2-dimethylpropyl)-4-[3-[4-(2,2-dimethylpropyl)cyclohexyl]propyl]piperidine
CID 158145393
[4-(2,2-dimethylpropyl)cyclohexyl]methanesulfonic acid
CID 175188256
tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopentane;tert-butylcyclopropane;2,2-dimethylpropylcyclobutane;2,2-dimethylpropylcyclohexane;2,2-dimethylpropylcyclopentane;2,2-dimethylpropylcyclopropane
CID 161188745
1-cyclopropyl-2-methylpropan-2-ol;hydrochloride
CID 67125178
1-[4-(2,2-dimethylpropyl)cyclohexyl]piperidine
CID 158827184

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(2,2-dimethylpropyl)cyclohexane;2,2,7,7-tetramethyloctane?
The IUPAC name of 1,4-bis(2,2-dimethylpropyl)cyclohexane;2,2,7,7-tetramethyloctane (CID 160533603) is 1,4-bis(2,2-dimethylpropyl)cyclohexane;2,2,7,7-tetramethyloctane.
What is the SMILES notation for 1,4-bis(2,2-dimethylpropyl)cyclohexane;2,2,7,7-tetramethyloctane?
The canonical SMILES for 1,4-bis(2,2-dimethylpropyl)cyclohexane;2,2,7,7-tetramethyloctane is CC(C)(C)CC1CCC(CC(C)(C)C)CC1.CC(C)(C)CCCCC(C)(C)C.
What is the InChIKey of 1,4-bis(2,2-dimethylpropyl)cyclohexane;2,2,7,7-tetramethyloctane?
The InChIKey is QVWGXNDZXXASMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32.C12H26/c1-15(2,3)11-13-7-9-14(10-8-13)12-16(4,5)6;1-11(2,3)9-7-8-10-12(4,5)6/h13-14H,7-12H2,1-6H3;7-10H2,1-6H3.
What are the key properties of 1,4-bis(2,2-dimethylpropyl)cyclohexane;2,2,7,7-tetramethyloctane?
1,4-bis(2,2-dimethylpropyl)cyclohexane;2,2,7,7-tetramethyloctane has a molecular weight of 394.77 g/mol, XLogP of 10.30, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2,2-dimethylpropyl)cyclohexane;2,2,7,7-tetramethyloctane is sourced from PubChem (CID 160533603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).