6-butyl-3-methylcycloheptane-1,2-diol

C12H24O2 — CID 123314380

IUPAC6-butyl-3-methylcycloheptane-1,2-diol
SMILESCCCCC1CCC(C)C(O)C(O)C1
InChIInChI=1S/C12H24O2/c1-3-4-5-10-7-6-9(2)12(14)11(13)8-10/h9-14H,3-8H2,1-2H3
InChIKeyKKOAJDGZTWIVQY-UHFFFAOYSA-N
MW200.32 g/mol
LogP2.33
Rot. Bonds3

About 6-butyl-3-methylcycloheptane-1,2-diol

6-butyl-3-methylcycloheptane-1,2-diol (PubChem CID 123314380) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 6-butyl-3-methylcycloheptane-1,2-diol.

Molecular Properties

Compound Name6-butyl-3-methylcycloheptane-1,2-diol
PubChem CID123314380
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name6-butyl-3-methylcycloheptane-1,2-diol
SMILESCCCCC1CCC(C)C(O)C(O)C1
InChIInChI=1S/C12H24O2/c1-3-4-5-10-7-6-9(2)12(14)11(13)8-10/h9-14H,3-8H2,1-2H3
InChIKeyKKOAJDGZTWIVQY-UHFFFAOYSA-N
XLogP2.33
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-butyl-3,6-dimethylcyclohexan-1-ol
CID 58534485
4-butylcyclohexane-1,2-dicarboxylic acid
CID 23284163
bis(1-butyl-3-methylcyclopentane);carbanide;zirconium(4+)
CID 23232814
disodium;4-butylcyclohexane-1,2-dicarboxylic acid;hydride
CID 175118438
(2S)-2-methyl-4-propylcyclohexan-1-ol
CID 177268723
3-tridecylcyclopentan-1-ol
CID 67606099
1-bromo-3-butylcyclopentane
CID 64508261
[(1R,3S)-3-butylcyclopentyl]methanamine
CID 70345503
(1S,2R,3S)-3-methylcyclopentane-1,2-diol
CID 11863599
5-butyl-1,2,3-trimethylcyclohexane
CID 91035844
2-(4-butylcyclohexyl)ethanol
CID 15085164
9-[2-(3-butylcyclopentyl)ethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene
CID 59637851

Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-methylcycloheptane-1,2-diol?
The IUPAC name of 6-butyl-3-methylcycloheptane-1,2-diol (CID 123314380) is 6-butyl-3-methylcycloheptane-1,2-diol.
What is the SMILES notation for 6-butyl-3-methylcycloheptane-1,2-diol?
The canonical SMILES for 6-butyl-3-methylcycloheptane-1,2-diol is CCCCC1CCC(C)C(O)C(O)C1.
What is the InChIKey of 6-butyl-3-methylcycloheptane-1,2-diol?
The InChIKey is KKOAJDGZTWIVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-3-4-5-10-7-6-9(2)12(14)11(13)8-10/h9-14H,3-8H2,1-2H3.
What are the key properties of 6-butyl-3-methylcycloheptane-1,2-diol?
6-butyl-3-methylcycloheptane-1,2-diol has a molecular weight of 200.32 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3-methylcycloheptane-1,2-diol is sourced from PubChem (CID 123314380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).