5-[(1R,4R)-4-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoic acid

C15H24O3 — CID 146684163

IUPAC5-[(1R,4R)-4-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoic acid
SMILESC=C1C[C@H](O)CC(C)(C)[C@H]1CCC(C)=CC(=O)O
InChIInChI=1S/C15H24O3/c1-10(7-14(17)18)5-6-13-11(2)8-12(16)9-15(13,3)4/h7,12-13,16H,2,5-6,8-9H2,1,3-4H3,(H,17,18)/t12-,13-/m0/s1
InChIKeyZCXYXOFYJSKIHR-STQMWFEESA-N
MW252.35 g/mol
LogP3.15
Rot. Bonds4

About 5-[(1R,4R)-4-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoic acid

5-[(1R,4R)-4-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoic acid (PubChem CID 146684163) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 5-[(1R,4R)-4-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoic acid.

Molecular Properties

Compound Name5-[(1R,4R)-4-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoic acid
PubChem CID146684163
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name5-[(1R,4R)-4-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoic acid
SMILESC=C1C[C@H](O)CC(C)(C)[C@H]1CCC(C)=CC(=O)O
InChIInChI=1S/C15H24O3/c1-10(7-14(17)18)5-6-13-11(2)8-12(16)9-15(13,3)4/h7,12-13,16H,2,5-6,8-9H2,1,3-4H3,(H,17,18)/t12-,13-/m0/s1
InChIKeyZCXYXOFYJSKIHR-STQMWFEESA-N
XLogP3.15
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,4R)-4-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoic acid?
The IUPAC name of 5-[(1R,4R)-4-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoic acid (CID 146684163) is 5-[(1R,4R)-4-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoic acid.
What is the SMILES notation for 5-[(1R,4R)-4-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoic acid?
The canonical SMILES for 5-[(1R,4R)-4-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoic acid is C=C1C[C@H](O)CC(C)(C)[C@H]1CCC(C)=CC(=O)O.
What is the InChIKey of 5-[(1R,4R)-4-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoic acid?
The InChIKey is ZCXYXOFYJSKIHR-STQMWFEESA-N. The full InChI is InChI=1S/C15H24O3/c1-10(7-14(17)18)5-6-13-11(2)8-12(16)9-15(13,3)4/h7,12-13,16H,2,5-6,8-9H2,1,3-4H3,(H,17,18)/t12-,13-/m0/s1.
What are the key properties of 5-[(1R,4R)-4-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoic acid?
5-[(1R,4R)-4-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoic acid has a molecular weight of 252.35 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,4R)-4-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoic acid is sourced from PubChem (CID 146684163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).