7-cyclohexyl-2-methylheptane-1,4,5-triol

C14H28O3 — CID 70398525

IUPAC7-cyclohexyl-2-methylheptane-1,4,5-triol
SMILESCC(CO)CC(O)C(O)CCC1CCCCC1
InChIInChI=1S/C14H28O3/c1-11(10-15)9-14(17)13(16)8-7-12-5-3-2-4-6-12/h11-17H,2-10H2,1H3
InChIKeyPJDRTSJOUGCSAY-UHFFFAOYSA-N
MW244.37 g/mol
LogP2.09
Rot. Bonds7

About 7-cyclohexyl-2-methylheptane-1,4,5-triol

7-cyclohexyl-2-methylheptane-1,4,5-triol (PubChem CID 70398525) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is 7-cyclohexyl-2-methylheptane-1,4,5-triol.

Molecular Properties

Compound Name7-cyclohexyl-2-methylheptane-1,4,5-triol
PubChem CID70398525
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Name7-cyclohexyl-2-methylheptane-1,4,5-triol
SMILESCC(CO)CC(O)C(O)CCC1CCCCC1
InChIInChI=1S/C14H28O3/c1-11(10-15)9-14(17)13(16)8-7-12-5-3-2-4-6-12/h11-17H,2-10H2,1H3
InChIKeyPJDRTSJOUGCSAY-UHFFFAOYSA-N
XLogP2.09
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R,4R)-6-cyclohexylhexane-1,2,3,4-tetrol
CID 54540635
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CID 11171243
1-cyclopentyl-4-methylhexan-3-ol
CID 115823411
(2S)-2-amino-4-cyclohexylbutan-1-ol
CID 11447105
1-cyclopropylheptane-3,4-diol
CID 103455036
1,5-dicyclohexylpentan-3-ol
CID 56981010
(2S)-2-(4-cyclohexylbutan-2-ylamino)propan-1-ol
CID 103788986
3,5,6-trimethylheptylcyclohexane
CID 123254149
3-cyclohexyl-N-(5-hydroxy-4-methylpentyl)propanamide
CID 113340801
(3R)-3-(4-cyclohexylbutan-2-ylamino)butan-1-ol
CID 103871740
1-cyclopropyl-4,5-dimethylhexan-3-ol
CID 115810725
(2S,3S)-2-amino-5-cyclohexyl-3-hydroxypentanoic acid
CID 157381240

Frequently Asked Questions

What is the IUPAC name of 7-cyclohexyl-2-methylheptane-1,4,5-triol?
The IUPAC name of 7-cyclohexyl-2-methylheptane-1,4,5-triol (CID 70398525) is 7-cyclohexyl-2-methylheptane-1,4,5-triol.
What is the SMILES notation for 7-cyclohexyl-2-methylheptane-1,4,5-triol?
The canonical SMILES for 7-cyclohexyl-2-methylheptane-1,4,5-triol is CC(CO)CC(O)C(O)CCC1CCCCC1.
What is the InChIKey of 7-cyclohexyl-2-methylheptane-1,4,5-triol?
The InChIKey is PJDRTSJOUGCSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3/c1-11(10-15)9-14(17)13(16)8-7-12-5-3-2-4-6-12/h11-17H,2-10H2,1H3.
What are the key properties of 7-cyclohexyl-2-methylheptane-1,4,5-triol?
7-cyclohexyl-2-methylheptane-1,4,5-triol has a molecular weight of 244.37 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyl-2-methylheptane-1,4,5-triol is sourced from PubChem (CID 70398525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).