(1S)-4-[(3R)-6-methylheptan-3-yl]cyclohexane-1,2-diol

C14H28O2 — CID 67935409

IUPAC(1S)-4-[(3R)-6-methylheptan-3-yl]cyclohexane-1,2-diol
SMILESCC[C@H](CCC(C)C)C1CC[C@H](O)C(O)C1
InChIInChI=1S/C14H28O2/c1-4-11(6-5-10(2)3)12-7-8-13(15)14(16)9-12/h10-16H,4-9H2,1-3H3/t11-,12?,13+,14?/m1/s1
InChIKeyCEMSETATRKJPFX-ZIHBUVQPSA-N
MW228.38 g/mol
LogP2.97
Rot. Bonds5

About (1S)-4-[(3R)-6-methylheptan-3-yl]cyclohexane-1,2-diol

(1S)-4-[(3R)-6-methylheptan-3-yl]cyclohexane-1,2-diol (PubChem CID 67935409) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is (1S)-4-[(3R)-6-methylheptan-3-yl]cyclohexane-1,2-diol.

Molecular Properties

Compound Name(1S)-4-[(3R)-6-methylheptan-3-yl]cyclohexane-1,2-diol
PubChem CID67935409
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name(1S)-4-[(3R)-6-methylheptan-3-yl]cyclohexane-1,2-diol
SMILESCC[C@H](CCC(C)C)C1CC[C@H](O)C(O)C1
InChIInChI=1S/C14H28O2/c1-4-11(6-5-10(2)3)12-7-8-13(15)14(16)9-12/h10-16H,4-9H2,1-3H3/t11-,12?,13+,14?/m1/s1
InChIKeyCEMSETATRKJPFX-ZIHBUVQPSA-N
XLogP2.97
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

pentan-3-ylcyclopropane
CID 19042038
CID 174041474
CID 174041474
5-cyclohexylheptan-2-ol
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2-(4-methylpentyl)-4-propan-2-ylcyclohexan-1-ol
CID 83161089
2-butan-2-yl-4-propan-2-ylcyclohexan-1-ol
CID 79423802
3-cyclopropylpentan-1-amine
CID 64919361
2-octan-2-yloxy-4-propan-2-ylcyclohexan-1-ol
CID 55192847
7-cyclopropyl-4-methylnonan-1-amine
CID 154974947
2-ethyl-4-propan-2-ylcyclohexan-1-ol
CID 58534339
6-[1-(4-methylcyclohexyl)ethyl]-1-(6,7,10-trimethylundecan-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 123897118
1,2-dimethyl-5-(6-methylheptan-3-yl)phospholane
CID 155301887

Frequently Asked Questions

What is the IUPAC name of (1S)-4-[(3R)-6-methylheptan-3-yl]cyclohexane-1,2-diol?
The IUPAC name of (1S)-4-[(3R)-6-methylheptan-3-yl]cyclohexane-1,2-diol (CID 67935409) is (1S)-4-[(3R)-6-methylheptan-3-yl]cyclohexane-1,2-diol.
What is the SMILES notation for (1S)-4-[(3R)-6-methylheptan-3-yl]cyclohexane-1,2-diol?
The canonical SMILES for (1S)-4-[(3R)-6-methylheptan-3-yl]cyclohexane-1,2-diol is CC[C@H](CCC(C)C)C1CC[C@H](O)C(O)C1.
What is the InChIKey of (1S)-4-[(3R)-6-methylheptan-3-yl]cyclohexane-1,2-diol?
The InChIKey is CEMSETATRKJPFX-ZIHBUVQPSA-N. The full InChI is InChI=1S/C14H28O2/c1-4-11(6-5-10(2)3)12-7-8-13(15)14(16)9-12/h10-16H,4-9H2,1-3H3/t11-,12?,13+,14?/m1/s1.
What are the key properties of (1S)-4-[(3R)-6-methylheptan-3-yl]cyclohexane-1,2-diol?
(1S)-4-[(3R)-6-methylheptan-3-yl]cyclohexane-1,2-diol has a molecular weight of 228.38 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-[(3R)-6-methylheptan-3-yl]cyclohexane-1,2-diol is sourced from PubChem (CID 67935409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).