1-[(1S)-2,2,6-trimethylcyclohexyl]heptan-3-ol;1-(2,2,6-trimethylcyclohexyl)heptan-3-ol

C32H64O2 — CID 157202478

IUPAC1-[(1S)-2,2,6-trimethylcyclohexyl]heptan-3-ol;1-(2,2,6-trimethylcyclohexyl)heptan-3-ol
SMILESCCCCC(O)CCC1C(C)CCCC1(C)C.CCCCC(O)CC[C@H]1C(C)CCCC1(C)C
InChIInChI=1S/2C16H32O/c2*1-5-6-9-14(17)10-11-15-13(2)8-7-12-16(15,3)4/h2*13-15,17H,5-12H2,1-4H3/t13?,14?,15-;/m0./s1
InChIKeyAQYOBJXQUUSKDK-PRBKGMBASA-N
MW480.86 g/mol
LogP9.56
Rot. Bonds12

About 1-[(1S)-2,2,6-trimethylcyclohexyl]heptan-3-ol;1-(2,2,6-trimethylcyclohexyl)heptan-3-ol

1-[(1S)-2,2,6-trimethylcyclohexyl]heptan-3-ol;1-(2,2,6-trimethylcyclohexyl)heptan-3-ol (PubChem CID 157202478) has the molecular formula C32H64O2 and a molecular weight of 480.86 g/mol. Its IUPAC name is 1-[(1S)-2,2,6-trimethylcyclohexyl]heptan-3-ol;1-(2,2,6-trimethylcyclohexyl)heptan-3-ol.

Molecular Properties

Compound Name1-[(1S)-2,2,6-trimethylcyclohexyl]heptan-3-ol;1-(2,2,6-trimethylcyclohexyl)heptan-3-ol
PubChem CID157202478
Molecular FormulaC32H64O2
Molecular Weight480.86 g/mol
Exact Mass480.49
IUPAC Name1-[(1S)-2,2,6-trimethylcyclohexyl]heptan-3-ol;1-(2,2,6-trimethylcyclohexyl)heptan-3-ol
SMILESCCCCC(O)CCC1C(C)CCCC1(C)C.CCCCC(O)CC[C@H]1C(C)CCCC1(C)C
InChIInChI=1S/2C16H32O/c2*1-5-6-9-14(17)10-11-15-13(2)8-7-12-16(15,3)4/h2*13-15,17H,5-12H2,1-4H3/t13?,14?,15-;/m0./s1
InChIKeyAQYOBJXQUUSKDK-PRBKGMBASA-N
XLogP9.56
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.86
LogP ≤ 59.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(1S)-2,2,6-trimethylcyclohexyl]heptan-3-ol;1-(2,2,6-trimethylcyclohexyl)heptan-3-ol with MolForge

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Related Compounds

trans-(1R,2S)-2-tert-butylcyclohexan-1-ol;1-(2,2,6-trimethylcyclohexyl)hexan-3-ol
CID 118982407
propan-1-ol;1,1,3-trimethyl-2-propylcyclohexane
CID 67220237
cis-(2R,3S)-1,1,3-trimethyl-2-[(3S,7R,12S,16S)-3,7,12,16-tetramethyl-18-[(1R,6S)-2,2,6-trimethylcyclohexyl]octadecyl]cyclohexane
CID 162940926
2-(3,7-dimethylnonyl)-1,1,3-trimethylcyclohexane
CID 71374334
2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexyl)octadecyl]cyclohexan-1-ol
CID 70877793
1,1,3-trimethyl-2-propylcyclopentane
CID 154529227
1-(2,2,6-trimethylcyclohexyl)hexane-1,3-diol
CID 57000384
2-but-3-enyl-1,1,3-trimethylcyclohexane
CID 91050583
3,7-dimethyl-N-[3-[2-(2-propoxyethoxy)ethoxy]propyl]-9-(2,2,6-trimethylcyclohexyl)nonanamide
CID 139473549
4-hydroxy-2-[1-[(1R,6S)-2,2,6-trimethylcyclohexyl]hexan-3-yl]benzoic acid
CID 170308023
azane;2-butyl-1,1-dimethylcyclopentane
CID 174501444
1-cyclopentyldecan-3-ol
CID 115783211

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,2,6-trimethylcyclohexyl]heptan-3-ol;1-(2,2,6-trimethylcyclohexyl)heptan-3-ol?
The IUPAC name of 1-[(1S)-2,2,6-trimethylcyclohexyl]heptan-3-ol;1-(2,2,6-trimethylcyclohexyl)heptan-3-ol (CID 157202478) is 1-[(1S)-2,2,6-trimethylcyclohexyl]heptan-3-ol;1-(2,2,6-trimethylcyclohexyl)heptan-3-ol.
What is the SMILES notation for 1-[(1S)-2,2,6-trimethylcyclohexyl]heptan-3-ol;1-(2,2,6-trimethylcyclohexyl)heptan-3-ol?
The canonical SMILES for 1-[(1S)-2,2,6-trimethylcyclohexyl]heptan-3-ol;1-(2,2,6-trimethylcyclohexyl)heptan-3-ol is CCCCC(O)CCC1C(C)CCCC1(C)C.CCCCC(O)CC[C@H]1C(C)CCCC1(C)C.
What is the InChIKey of 1-[(1S)-2,2,6-trimethylcyclohexyl]heptan-3-ol;1-(2,2,6-trimethylcyclohexyl)heptan-3-ol?
The InChIKey is AQYOBJXQUUSKDK-PRBKGMBASA-N. The full InChI is InChI=1S/2C16H32O/c2*1-5-6-9-14(17)10-11-15-13(2)8-7-12-16(15,3)4/h2*13-15,17H,5-12H2,1-4H3/t13?,14?,15-;/m0./s1.
What are the key properties of 1-[(1S)-2,2,6-trimethylcyclohexyl]heptan-3-ol;1-(2,2,6-trimethylcyclohexyl)heptan-3-ol?
1-[(1S)-2,2,6-trimethylcyclohexyl]heptan-3-ol;1-(2,2,6-trimethylcyclohexyl)heptan-3-ol has a molecular weight of 480.86 g/mol, XLogP of 9.56, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2,2,6-trimethylcyclohexyl]heptan-3-ol;1-(2,2,6-trimethylcyclohexyl)heptan-3-ol is sourced from PubChem (CID 157202478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).