(E,6R)-6-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-enoic acid

C15H24O3 — CID 162920991

IUPAC(E,6R)-6-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-enoic acid
SMILESCC1=C[C@H](O)[C@H]([C@H](C)CC/C=C(\C)C(=O)O)CC1
InChIInChI=1S/C15H24O3/c1-10-7-8-13(14(16)9-10)11(2)5-4-6-12(3)15(17)18/h6,9,11,13-14,16H,4-5,7-8H2,1-3H3,(H,17,18)/b12-6+/t11-,13+,14+/m1/s1
InChIKeyBTCUUAGLFMGYGM-DMSXVFDKSA-N
MW252.35 g/mol
LogP3.15
Rot. Bonds5

About (E,6R)-6-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-enoic acid

(E,6R)-6-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-enoic acid (PubChem CID 162920991) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (E,6R)-6-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-enoic acid.

Molecular Properties

Compound Name(E,6R)-6-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-enoic acid
PubChem CID162920991
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(E,6R)-6-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-enoic acid
SMILESCC1=C[C@H](O)[C@H]([C@H](C)CC/C=C(\C)C(=O)O)CC1
InChIInChI=1S/C15H24O3/c1-10-7-8-13(14(16)9-10)11(2)5-4-6-12(3)15(17)18/h6,9,11,13-14,16H,4-5,7-8H2,1-3H3,(H,17,18)/b12-6+/t11-,13+,14+/m1/s1
InChIKeyBTCUUAGLFMGYGM-DMSXVFDKSA-N
XLogP3.15
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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 (E,6R)-6-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-enoic acid?
The IUPAC name of (E,6R)-6-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-enoic acid (CID 162920991) is (E,6R)-6-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-enoic acid.
What is the SMILES notation for (E,6R)-6-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-enoic acid?
The canonical SMILES for (E,6R)-6-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-enoic acid is CC1=C[C@H](O)[C@H]([C@H](C)CC/C=C(\C)C(=O)O)CC1.
What is the InChIKey of (E,6R)-6-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-enoic acid?
The InChIKey is BTCUUAGLFMGYGM-DMSXVFDKSA-N. The full InChI is InChI=1S/C15H24O3/c1-10-7-8-13(14(16)9-10)11(2)5-4-6-12(3)15(17)18/h6,9,11,13-14,16H,4-5,7-8H2,1-3H3,(H,17,18)/b12-6+/t11-,13+,14+/m1/s1.
What are the key properties of (E,6R)-6-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-enoic acid?
(E,6R)-6-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-enoic acid has a molecular weight of 252.35 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6R)-6-[(1S,2R)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-enoic acid is sourced from PubChem (CID 162920991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).