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

C15H24O3 — CID 146684162

IUPAC(4S)-5-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-4-hydroxy-3-methylpent-2-enoic acid
SMILESC=C1CCCC(C)(C)[C@H]1C[C@H](O)C(C)=CC(=O)O
InChIInChI=1S/C15H24O3/c1-10-6-5-7-15(3,4)12(10)9-13(16)11(2)8-14(17)18/h8,12-13,16H,1,5-7,9H2,2-4H3,(H,17,18)/t12-,13-/m0/s1
InChIKeyPCFIOAAUTRUKGX-STQMWFEESA-N
MW252.35 g/mol
LogP3.15
Rot. Bonds4

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

(4S)-5-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-4-hydroxy-3-methylpent-2-enoic acid (PubChem CID 146684162) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (4S)-5-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-4-hydroxy-3-methylpent-2-enoic acid.

Molecular Properties

Compound Name(4S)-5-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-4-hydroxy-3-methylpent-2-enoic acid
PubChem CID146684162
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(4S)-5-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-4-hydroxy-3-methylpent-2-enoic acid
SMILESC=C1CCCC(C)(C)[C@H]1C[C@H](O)C(C)=CC(=O)O
InChIInChI=1S/C15H24O3/c1-10-6-5-7-15(3,4)12(10)9-13(16)11(2)8-14(17)18/h8,12-13,16H,1,5-7,9H2,2-4H3,(H,17,18)/t12-,13-/m0/s1
InChIKeyPCFIOAAUTRUKGX-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 (4S)-5-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-4-hydroxy-3-methylpent-2-enoic acid?
The IUPAC name of (4S)-5-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-4-hydroxy-3-methylpent-2-enoic acid (CID 146684162) is (4S)-5-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-4-hydroxy-3-methylpent-2-enoic acid.
What is the SMILES notation for (4S)-5-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-4-hydroxy-3-methylpent-2-enoic acid?
The canonical SMILES for (4S)-5-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-4-hydroxy-3-methylpent-2-enoic acid is C=C1CCCC(C)(C)[C@H]1C[C@H](O)C(C)=CC(=O)O.
What is the InChIKey of (4S)-5-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-4-hydroxy-3-methylpent-2-enoic acid?
The InChIKey is PCFIOAAUTRUKGX-STQMWFEESA-N. The full InChI is InChI=1S/C15H24O3/c1-10-6-5-7-15(3,4)12(10)9-13(16)11(2)8-14(17)18/h8,12-13,16H,1,5-7,9H2,2-4H3,(H,17,18)/t12-,13-/m0/s1.
What are the key properties of (4S)-5-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-4-hydroxy-3-methylpent-2-enoic acid?
(4S)-5-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-4-hydroxy-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 (4S)-5-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-4-hydroxy-3-methylpent-2-enoic acid is sourced from PubChem (CID 146684162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).