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

C15H26O3 — CID 139584854

IUPAC5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpentanoic acid
SMILESC=C1CC[C@H](O)C(C)(C)[C@@H]1CCC(C)CC(=O)O
InChIInChI=1S/C15H26O3/c1-10(9-14(17)18)5-7-12-11(2)6-8-13(16)15(12,3)4/h10,12-13,16H,2,5-9H2,1,3-4H3,(H,17,18)/t10?,12-,13+/m1/s1
InChIKeyNVXZQXONYVZZPN-SOYIIFOFSA-N
MW254.37 g/mol
LogP3.23
Rot. Bonds5

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

5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpentanoic acid (PubChem CID 139584854) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpentanoic acid.

Molecular Properties

Compound Name5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpentanoic acid
PubChem CID139584854
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpentanoic acid
SMILESC=C1CC[C@H](O)C(C)(C)[C@@H]1CCC(C)CC(=O)O
InChIInChI=1S/C15H26O3/c1-10(9-14(17)18)5-7-12-11(2)6-8-13(16)15(12,3)4/h10,12-13,16H,2,5-9H2,1,3-4H3,(H,17,18)/t10?,12-,13+/m1/s1
InChIKeyNVXZQXONYVZZPN-SOYIIFOFSA-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 5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpentanoic acid?
The IUPAC name of 5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpentanoic acid (CID 139584854) is 5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpentanoic acid.
What is the SMILES notation for 5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpentanoic acid?
The canonical SMILES for 5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpentanoic acid is C=C1CC[C@H](O)C(C)(C)[C@@H]1CCC(C)CC(=O)O.
What is the InChIKey of 5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpentanoic acid?
The InChIKey is NVXZQXONYVZZPN-SOYIIFOFSA-N. The full InChI is InChI=1S/C15H26O3/c1-10(9-14(17)18)5-7-12-11(2)6-8-13(16)15(12,3)4/h10,12-13,16H,2,5-9H2,1,3-4H3,(H,17,18)/t10?,12-,13+/m1/s1.
What are the key properties of 5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpentanoic acid?
5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpentanoic 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 5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpentanoic acid is sourced from PubChem (CID 139584854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).