2,3,5-trimethylcycloheptane-1,4-diol

C10H20O2 — CID 123379780

IUPAC2,3,5-trimethylcycloheptane-1,4-diol
SMILESCC1CCC(O)C(C)C(C)C1O
InChIInChI=1S/C10H20O2/c1-6-4-5-9(11)7(2)8(3)10(6)12/h6-12H,4-5H2,1-3H3
InChIKeyBHGOOPRGYKKRBK-UHFFFAOYSA-N
MW172.27 g/mol
LogP1.41
Rot. Bonds

About 2,3,5-trimethylcycloheptane-1,4-diol

2,3,5-trimethylcycloheptane-1,4-diol (PubChem CID 123379780) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 2,3,5-trimethylcycloheptane-1,4-diol.

Molecular Properties

Compound Name2,3,5-trimethylcycloheptane-1,4-diol
PubChem CID123379780
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name2,3,5-trimethylcycloheptane-1,4-diol
SMILESCC1CCC(O)C(C)C(C)C1O
InChIInChI=1S/C10H20O2/c1-6-4-5-9(11)7(2)8(3)10(6)12/h6-12H,4-5H2,1-3H3
InChIKeyBHGOOPRGYKKRBK-UHFFFAOYSA-N
XLogP1.41
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1R,2S)-3-methylcyclopentane-1,2-diol
CID 66664692
(1S,2R,3S)-3-methylcyclopentane-1,2-diol
CID 11863599
2-tert-butyl-3,4-dimethylcyclohexan-1-ol
CID 58534490
2,6-dimethyl-3-(2-methylprop-1-enyl)cyclohexan-1-ol
CID 58534469
4-[2-(2,4-dihydroxy-3-methylcyclohexyl)propan-2-yl]-2-methylcyclohexane-1,3-diol
CID 159828028
(2S)-2,3-dimethylcyclohexan-1-ol
CID 163715322
3-butan-2-yl-2,6-dimethylcyclohexan-1-ol
CID 58534554
cis-(1R,2S)-2,4-dimethoxy-3,5-dimethylcycloheptan-1-ol
CID 130360949
2-methylcyclopent-4-ene-1,3-diol
CID 85423697
cyclohexane-1,2,3,4-tetrol;methanol
CID 70613200
2-[(2-hydroxy-3,6-dimethylcyclohexyl)methyl]-3,6-dimethylcyclohexan-1-ol
CID 140524939
2,3-difluoro-4-methylcyclohexan-1-ol
CID 89103699

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethylcycloheptane-1,4-diol?
The IUPAC name of 2,3,5-trimethylcycloheptane-1,4-diol (CID 123379780) is 2,3,5-trimethylcycloheptane-1,4-diol.
What is the SMILES notation for 2,3,5-trimethylcycloheptane-1,4-diol?
The canonical SMILES for 2,3,5-trimethylcycloheptane-1,4-diol is CC1CCC(O)C(C)C(C)C1O.
What is the InChIKey of 2,3,5-trimethylcycloheptane-1,4-diol?
The InChIKey is BHGOOPRGYKKRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-6-4-5-9(11)7(2)8(3)10(6)12/h6-12H,4-5H2,1-3H3.
What are the key properties of 2,3,5-trimethylcycloheptane-1,4-diol?
2,3,5-trimethylcycloheptane-1,4-diol has a molecular weight of 172.27 g/mol, XLogP of 1.41, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethylcycloheptane-1,4-diol is sourced from PubChem (CID 123379780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).