2-[3-(2,4-dimethyl-3-propan-2-ylpentyl)phenyl]propan-2-ol;bis(2,6,8-trimethyl-7-propan-2-ylnona-3,4-dien-2-ol);2,6,8-trimethyl-7-propan-2-ylnonan-2-ol;(6S)-2,6,8-trimethyl-7-propan-2-ylnonan-2-ol;2,6,8-trimethyl-7-propan-2-ylnon-3-yn-2-ol

C94H180O6 — CID 159146942

IUPAC2-[3-(2,4-dimethyl-3-propan-2-ylpentyl)phenyl]propan-2-ol;bis(2,6,8-trimethyl-7-propan-2-ylnona-3,4-dien-2-ol);2,6,8-trimethyl-7-propan-2-ylnonan-2-ol;(6S)-2,6,8-trimethyl-7-propan-2-ylnonan-2-ol;2,6,8-trimethyl-7-propan-2-ylnon-3-yn-2-ol
SMILESCC(C)C(C(C)C)C(C)C=C=CC(C)(C)O.CC(C)C(C(C)C)C(C)C=C=CC(C)(C)O.CC(C)C(C(C)C)C(C)CC#CC(C)(C)O.CC(C)C(C(C)C)C(C)CCCC(C)(C)O.CC(C)C(C(C)C)C(C)Cc1cccc(C(C)(C)O)c1.CC(C)C(C(C)C)[C@@H](C)CCCC(C)(C)O
InChIInChI=1S/C19H32O.2C15H32O.3C15H28O/c1-13(2)18(14(3)4)15(5)11-16-9-8-10-17(12-16)19(6,7)20;5*1-11(2)14(12(3)4)13(5)9-8-10-15(6,7)16/h8-10,12-15,18,20H,11H2,1-7H3;2*11-14,16H,8-10H2,1-7H3;11-14,16H,9H2,1-7H3;2*9-14,16H,1-7H3/t;13-;;;;/m.0..../s1
InChIKeyKIULPMMAKSQARA-MYAIWQSWSA-N
MW1406.47 g/mol
LogP25.79
Rot. Bonds34

About 2-[3-(2,4-dimethyl-3-propan-2-ylpentyl)phenyl]propan-2-ol;bis(2,6,8-trimethyl-7-propan-2-ylnona-3,4-dien-2-ol);2,6,8-trimethyl-7-propan-2-ylnonan-2-ol;(6S)-2,6,8-trimethyl-7-propan-2-ylnonan-2-ol;2,6,8-trimethyl-7-propan-2-ylnon-3-yn-2-ol

2-[3-(2,4-dimethyl-3-propan-2-ylpentyl)phenyl]propan-2-ol;bis(2,6,8-trimethyl-7-propan-2-ylnona-3,4-dien-2-ol);2,6,8-trimethyl-7-propan-2-ylnonan-2-ol;(6S)-2,6,8-trimethyl-7-propan-2-ylnonan-2-ol;2,6,8-trimethyl-7-propan-2-ylnon-3-yn-2-ol (PubChem CID 159146942) has the molecular formula C94H180O6 and a molecular weight of 1406.47 g/mol. Its IUPAC name is 2-[3-(2,4-dimethyl-3-propan-2-ylpentyl)phenyl]propan-2-ol;bis(2,6,8-trimethyl-7-propan-2-ylnona-3,4-dien-2-ol);2,6,8-trimethyl-7-propan-2-ylnonan-2-ol;(6S)-2,6,8-trimethyl-7-propan-2-ylnonan-2-ol;2,6,8-trimethyl-7-propan-2-ylnon-3-yn-2-ol.

Molecular Properties

Compound Name2-[3-(2,4-dimethyl-3-propan-2-ylpentyl)phenyl]propan-2-ol;bis(2,6,8-trimethyl-7-propan-2-ylnona-3,4-dien-2-ol);2,6,8-trimethyl-7-propan-2-ylnonan-2-ol;(6S)-2,6,8-trimethyl-7-propan-2-ylnonan-2-ol;2,6,8-trimethyl-7-propan-2-ylnon-3-yn-2-ol
PubChem CID159146942
Molecular FormulaC94H180O6
Molecular Weight1406.47 g/mol
Exact Mass1405.38
IUPAC Name2-[3-(2,4-dimethyl-3-propan-2-ylpentyl)phenyl]propan-2-ol;bis(2,6,8-trimethyl-7-propan-2-ylnona-3,4-dien-2-ol);2,6,8-trimethyl-7-propan-2-ylnonan-2-ol;(6S)-2,6,8-trimethyl-7-propan-2-ylnonan-2-ol;2,6,8-trimethyl-7-propan-2-ylnon-3-yn-2-ol
SMILESCC(C)C(C(C)C)C(C)C=C=CC(C)(C)O.CC(C)C(C(C)C)C(C)C=C=CC(C)(C)O.CC(C)C(C(C)C)C(C)CC#CC(C)(C)O.CC(C)C(C(C)C)C(C)CCCC(C)(C)O.CC(C)C(C(C)C)C(C)Cc1cccc(C(C)(C)O)c1.CC(C)C(C(C)C)[C@@H](C)CCCC(C)(C)O
InChIInChI=1S/C19H32O.2C15H32O.3C15H28O/c1-13(2)18(14(3)4)15(5)11-16-9-8-10-17(12-16)19(6,7)20;5*1-11(2)14(12(3)4)13(5)9-8-10-15(6,7)16/h8-10,12-15,18,20H,11H2,1-7H3;2*11-14,16H,8-10H2,1-7H3;11-14,16H,9H2,1-7H3;2*9-14,16H,1-7H3/t;13-;;;;/m.0..../s1
InChIKeyKIULPMMAKSQARA-MYAIWQSWSA-N
XLogP25.79
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001406.47
LogP ≤ 525.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-(2,4-dimethyl-3-propan-2-ylpentyl)phenyl]propan-2-ol;bis(2,6,8-trimethyl-7-propan-2-ylnona-3,4-dien-2-ol);2,6,8-trimethyl-7-propan-2-ylnonan-2-ol;(6S)-2,6,8-trimethyl-7-propan-2-ylnonan-2-ol;2,6,8-trimethyl-7-propan-2-ylnon-3-yn-2-ol with MolForge

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Launch Full Analysis

Related Compounds

2-[3-[(2R)-2,4-dimethyl-3-propan-2-ylpentyl]phenyl]propan-2-ol
CID 59038714
2-[3-(2,4-dimethyl-3-propan-2-ylpentyl)phenyl]propan-2-ol
CID 23561492
3-(2,4-dimethyl-3-propan-2-ylpentyl)phenol;4-(2,4-dimethyl-3-propan-2-ylpentyl)phenol;2-[3-(2,4-dimethyl-3-propan-2-ylpentyl)phenyl]propan-2-ol;3-ethyl-6-(4-methyl-3-propan-2-ylpentan-2-yl)oxyhexan-3-ol;2-methyl-4-(4-methyl-3-propan-2-ylpentan-2-yl)oxybutan-2-ol;bis(2,6,8-trimethyl-7-propan-2-ylnona-3,4-dien-2-ol)
CID 160740621
2-[3-(2-methylpropyl)phenyl]-1-phenylpropan-2-ol
CID 116542343
2-[3-(fluoromethyl)phenyl]propan-2-ol
CID 12844398
2-[3-(2,2,2-trifluoroethyl)phenyl]propan-2-ol
CID 117310696
3-(3-tert-butylphenyl)-2-methylpropan-1-ol
CID 53466403
2-[3-(2-methylpropyl)phenyl]butan-2-ol
CID 116542302
1-(3,5-dimethylphenyl)-1-[3-(2-methylpropyl)phenyl]ethanol
CID 116542789
2-[3-(2-methylpropyl)phenyl]-1-(propan-2-ylamino)propan-2-ol
CID 116546306
1-amino-2-[3-(2-methylpropyl)phenyl]propan-2-ol
CID 116542792
1-[3-(2-fluoropropan-2-yl)phenyl]propan-2-ol
CID 117286468

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dimethyl-3-propan-2-ylpentyl)phenyl]propan-2-ol;bis(2,6,8-trimethyl-7-propan-2-ylnona-3,4-dien-2-ol);2,6,8-trimethyl-7-propan-2-ylnonan-2-ol;(6S)-2,6,8-trimethyl-7-propan-2-ylnonan-2-ol;2,6,8-trimethyl-7-propan-2-ylnon-3-yn-2-ol?
The IUPAC name of 2-[3-(2,4-dimethyl-3-propan-2-ylpentyl)phenyl]propan-2-ol;bis(2,6,8-trimethyl-7-propan-2-ylnona-3,4-dien-2-ol);2,6,8-trimethyl-7-propan-2-ylnonan-2-ol;(6S)-2,6,8-trimethyl-7-propan-2-ylnonan-2-ol;2,6,8-trimethyl-7-propan-2-ylnon-3-yn-2-ol (CID 159146942) is 2-[3-(2,4-dimethyl-3-propan-2-ylpentyl)phenyl]propan-2-ol;bis(2,6,8-trimethyl-7-propan-2-ylnona-3,4-dien-2-ol);2,6,8-trimethyl-7-propan-2-ylnonan-2-ol;(6S)-2,6,8-trimethyl-7-propan-2-ylnonan-2-ol;2,6,8-trimethyl-7-propan-2-ylnon-3-yn-2-ol.
What is the SMILES notation for 2-[3-(2,4-dimethyl-3-propan-2-ylpentyl)phenyl]propan-2-ol;bis(2,6,8-trimethyl-7-propan-2-ylnona-3,4-dien-2-ol);2,6,8-trimethyl-7-propan-2-ylnonan-2-ol;(6S)-2,6,8-trimethyl-7-propan-2-ylnonan-2-ol;2,6,8-trimethyl-7-propan-2-ylnon-3-yn-2-ol?
The canonical SMILES for 2-[3-(2,4-dimethyl-3-propan-2-ylpentyl)phenyl]propan-2-ol;bis(2,6,8-trimethyl-7-propan-2-ylnona-3,4-dien-2-ol);2,6,8-trimethyl-7-propan-2-ylnonan-2-ol;(6S)-2,6,8-trimethyl-7-propan-2-ylnonan-2-ol;2,6,8-trimethyl-7-propan-2-ylnon-3-yn-2-ol is CC(C)C(C(C)C)C(C)C=C=CC(C)(C)O.CC(C)C(C(C)C)C(C)C=C=CC(C)(C)O.CC(C)C(C(C)C)C(C)CC#CC(C)(C)O.CC(C)C(C(C)C)C(C)CCCC(C)(C)O.CC(C)C(C(C)C)C(C)Cc1cccc(C(C)(C)O)c1.CC(C)C(C(C)C)[C@@H](C)CCCC(C)(C)O.
What is the InChIKey of 2-[3-(2,4-dimethyl-3-propan-2-ylpentyl)phenyl]propan-2-ol;bis(2,6,8-trimethyl-7-propan-2-ylnona-3,4-dien-2-ol);2,6,8-trimethyl-7-propan-2-ylnonan-2-ol;(6S)-2,6,8-trimethyl-7-propan-2-ylnonan-2-ol;2,6,8-trimethyl-7-propan-2-ylnon-3-yn-2-ol?
The InChIKey is KIULPMMAKSQARA-MYAIWQSWSA-N. The full InChI is InChI=1S/C19H32O.2C15H32O.3C15H28O/c1-13(2)18(14(3)4)15(5)11-16-9-8-10-17(12-16)19(6,7)20;5*1-11(2)14(12(3)4)13(5)9-8-10-15(6,7)16/h8-10,12-15,18,20H,11H2,1-7H3;2*11-14,16H,8-10H2,1-7H3;11-14,16H,9H2,1-7H3;2*9-14,16H,1-7H3/t;13-;;;;/m.0..../s1.
What are the key properties of 2-[3-(2,4-dimethyl-3-propan-2-ylpentyl)phenyl]propan-2-ol;bis(2,6,8-trimethyl-7-propan-2-ylnona-3,4-dien-2-ol);2,6,8-trimethyl-7-propan-2-ylnonan-2-ol;(6S)-2,6,8-trimethyl-7-propan-2-ylnonan-2-ol;2,6,8-trimethyl-7-propan-2-ylnon-3-yn-2-ol?
2-[3-(2,4-dimethyl-3-propan-2-ylpentyl)phenyl]propan-2-ol;bis(2,6,8-trimethyl-7-propan-2-ylnona-3,4-dien-2-ol);2,6,8-trimethyl-7-propan-2-ylnonan-2-ol;(6S)-2,6,8-trimethyl-7-propan-2-ylnonan-2-ol;2,6,8-trimethyl-7-propan-2-ylnon-3-yn-2-ol has a molecular weight of 1406.47 g/mol, XLogP of 25.79, 34 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-dimethyl-3-propan-2-ylpentyl)phenyl]propan-2-ol;bis(2,6,8-trimethyl-7-propan-2-ylnona-3,4-dien-2-ol);2,6,8-trimethyl-7-propan-2-ylnonan-2-ol;(6S)-2,6,8-trimethyl-7-propan-2-ylnonan-2-ol;2,6,8-trimethyl-7-propan-2-ylnon-3-yn-2-ol is sourced from PubChem (CID 159146942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).