6-[(1S,3R,4R)-3-hydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid

C15H26O3 — CID 139585090

IUPAC6-[(1S,3R,4R)-3-hydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid
SMILESCC(=CCCC(C)C(=O)O)[C@H]1CC[C@@H](C)[C@H](O)C1
InChIInChI=1S/C15H26O3/c1-10(5-4-6-12(3)15(17)18)13-8-7-11(2)14(16)9-13/h5,11-14,16H,4,6-9H2,1-3H3,(H,17,18)/t11-,12?,13+,14-/m1/s1
InChIKeyKQWBWFOORNOSRM-NIWMIYJQSA-N
MW254.37 g/mol
LogP3.23
Rot. Bonds5

About 6-[(1S,3R,4R)-3-hydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid

6-[(1S,3R,4R)-3-hydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid (PubChem CID 139585090) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 6-[(1S,3R,4R)-3-hydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid.

Molecular Properties

Compound Name6-[(1S,3R,4R)-3-hydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid
PubChem CID139585090
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name6-[(1S,3R,4R)-3-hydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid
SMILESCC(=CCCC(C)C(=O)O)[C@H]1CC[C@@H](C)[C@H](O)C1
InChIInChI=1S/C15H26O3/c1-10(5-4-6-12(3)15(17)18)13-8-7-11(2)14(16)9-13/h5,11-14,16H,4,6-9H2,1-3H3,(H,17,18)/t11-,12?,13+,14-/m1/s1
InChIKeyKQWBWFOORNOSRM-NIWMIYJQSA-N
XLogP3.23
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S,3R,4R)-3-hydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid?
The IUPAC name of 6-[(1S,3R,4R)-3-hydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid (CID 139585090) is 6-[(1S,3R,4R)-3-hydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid.
What is the SMILES notation for 6-[(1S,3R,4R)-3-hydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid?
The canonical SMILES for 6-[(1S,3R,4R)-3-hydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid is CC(=CCCC(C)C(=O)O)[C@H]1CC[C@@H](C)[C@H](O)C1.
What is the InChIKey of 6-[(1S,3R,4R)-3-hydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid?
The InChIKey is KQWBWFOORNOSRM-NIWMIYJQSA-N. The full InChI is InChI=1S/C15H26O3/c1-10(5-4-6-12(3)15(17)18)13-8-7-11(2)14(16)9-13/h5,11-14,16H,4,6-9H2,1-3H3,(H,17,18)/t11-,12?,13+,14-/m1/s1.
What are the key properties of 6-[(1S,3R,4R)-3-hydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid?
6-[(1S,3R,4R)-3-hydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid has a molecular weight of 254.37 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,3R,4R)-3-hydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid is sourced from PubChem (CID 139585090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).