hexane;1,3,5-trimethylcyclohexane-1,3,5-triol

C15H32O3 — CID 175548282

IUPAChexane;1,3,5-trimethylcyclohexane-1,3,5-triol
SMILESCC1(O)CC(C)(O)CC(C)(O)C1.CCCCCC
InChIInChI=1S/C9H18O3.C6H14/c1-7(10)4-8(2,11)6-9(3,12)5-7;1-3-5-6-4-2/h10-12H,4-6H2,1-3H3;3-6H2,1-2H3
InChIKeyIJDIWPLTQPHGMS-UHFFFAOYSA-N
MW260.42 g/mol
LogP3.01
Rot. Bonds3

About hexane;1,3,5-trimethylcyclohexane-1,3,5-triol

hexane;1,3,5-trimethylcyclohexane-1,3,5-triol (PubChem CID 175548282) has the molecular formula C15H32O3 and a molecular weight of 260.42 g/mol. Its IUPAC name is hexane;1,3,5-trimethylcyclohexane-1,3,5-triol.

Molecular Properties

Compound Namehexane;1,3,5-trimethylcyclohexane-1,3,5-triol
PubChem CID175548282
Molecular FormulaC15H32O3
Molecular Weight260.42 g/mol
Exact Mass260.24
IUPAC Namehexane;1,3,5-trimethylcyclohexane-1,3,5-triol
SMILESCC1(O)CC(C)(O)CC(C)(O)C1.CCCCCC
InChIInChI=1S/C9H18O3.C6H14/c1-7(10)4-8(2,11)6-9(3,12)5-7;1-3-5-6-4-2/h10-12H,4-6H2,1-3H3;3-6H2,1-2H3
InChIKeyIJDIWPLTQPHGMS-UHFFFAOYSA-N
XLogP3.01
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-methyl-2-pentylcyclopropan-1-ol
CID 15701982
1-methyl-1-pentylcyclopropane
CID 524644
3,3-dimethyl-1-pentylcyclohexan-1-ol
CID 65148962
1-butyl-1,3,3-trimethylcyclobutane
CID 91249753
3-hexyl-2,2,5,5-tetramethyloxolan-3-ol
CID 79928233
1-decyl-3,3-dimethylcyclohexan-1-ol
CID 65149393
hexane;hypochlorous acid
CID 88775298
hexane;methylsulfanylmethane
CID 161474362
methanol;undecane
CID 161373911
1-hexyl-1,2,2-trimethylcyclopropane
CID 123520586
1-heptadecylcyclopropan-1-ol
CID 2802251
3-hydroxy-3-methyl-1-propylcyclobutane-1-carboxylic acid
CID 115014004

Frequently Asked Questions

What is the IUPAC name of hexane;1,3,5-trimethylcyclohexane-1,3,5-triol?
The IUPAC name of hexane;1,3,5-trimethylcyclohexane-1,3,5-triol (CID 175548282) is hexane;1,3,5-trimethylcyclohexane-1,3,5-triol.
What is the SMILES notation for hexane;1,3,5-trimethylcyclohexane-1,3,5-triol?
The canonical SMILES for hexane;1,3,5-trimethylcyclohexane-1,3,5-triol is CC1(O)CC(C)(O)CC(C)(O)C1.CCCCCC.
What is the InChIKey of hexane;1,3,5-trimethylcyclohexane-1,3,5-triol?
The InChIKey is IJDIWPLTQPHGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3.C6H14/c1-7(10)4-8(2,11)6-9(3,12)5-7;1-3-5-6-4-2/h10-12H,4-6H2,1-3H3;3-6H2,1-2H3.
What are the key properties of hexane;1,3,5-trimethylcyclohexane-1,3,5-triol?
hexane;1,3,5-trimethylcyclohexane-1,3,5-triol has a molecular weight of 260.42 g/mol, XLogP of 3.01, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexane;1,3,5-trimethylcyclohexane-1,3,5-triol is sourced from PubChem (CID 175548282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).