2-[(1R,5S)-4-[(3S)-3-hydroxybutyl]-5-methylcyclohept-3-en-1-yl]prop-2-enoic acid

C15H24O3 — CID 26121415

IUPAC2-[(1R,5S)-4-[(3S)-3-hydroxybutyl]-5-methylcyclohept-3-en-1-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1CC=C(CC[C@H](C)O)[C@@H](C)CC1
InChIInChI=1S/C15H24O3/c1-10-4-6-14(12(3)15(17)18)9-8-13(10)7-5-11(2)16/h8,10-11,14,16H,3-7,9H2,1-2H3,(H,17,18)/t10-,11-,14+/m0/s1
InChIKeyPKSSMNVWVGPHNJ-COPLHBTASA-N
MW252.35 g/mol
LogP3.15
Rot. Bonds5

About 2-[(1R,5S)-4-[(3S)-3-hydroxybutyl]-5-methylcyclohept-3-en-1-yl]prop-2-enoic acid

2-[(1R,5S)-4-[(3S)-3-hydroxybutyl]-5-methylcyclohept-3-en-1-yl]prop-2-enoic acid (PubChem CID 26121415) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 2-[(1R,5S)-4-[(3S)-3-hydroxybutyl]-5-methylcyclohept-3-en-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(1R,5S)-4-[(3S)-3-hydroxybutyl]-5-methylcyclohept-3-en-1-yl]prop-2-enoic acid
PubChem CID26121415
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name2-[(1R,5S)-4-[(3S)-3-hydroxybutyl]-5-methylcyclohept-3-en-1-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1CC=C(CC[C@H](C)O)[C@@H](C)CC1
InChIInChI=1S/C15H24O3/c1-10-4-6-14(12(3)15(17)18)9-8-13(10)7-5-11(2)16/h8,10-11,14,16H,3-7,9H2,1-2H3,(H,17,18)/t10-,11-,14+/m0/s1
InChIKeyPKSSMNVWVGPHNJ-COPLHBTASA-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 2-[(1R,5S)-4-[(3S)-3-hydroxybutyl]-5-methylcyclohept-3-en-1-yl]prop-2-enoic acid?
The IUPAC name of 2-[(1R,5S)-4-[(3S)-3-hydroxybutyl]-5-methylcyclohept-3-en-1-yl]prop-2-enoic acid (CID 26121415) is 2-[(1R,5S)-4-[(3S)-3-hydroxybutyl]-5-methylcyclohept-3-en-1-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(1R,5S)-4-[(3S)-3-hydroxybutyl]-5-methylcyclohept-3-en-1-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(1R,5S)-4-[(3S)-3-hydroxybutyl]-5-methylcyclohept-3-en-1-yl]prop-2-enoic acid is C=C(C(=O)O)[C@H]1CC=C(CC[C@H](C)O)[C@@H](C)CC1.
What is the InChIKey of 2-[(1R,5S)-4-[(3S)-3-hydroxybutyl]-5-methylcyclohept-3-en-1-yl]prop-2-enoic acid?
The InChIKey is PKSSMNVWVGPHNJ-COPLHBTASA-N. The full InChI is InChI=1S/C15H24O3/c1-10-4-6-14(12(3)15(17)18)9-8-13(10)7-5-11(2)16/h8,10-11,14,16H,3-7,9H2,1-2H3,(H,17,18)/t10-,11-,14+/m0/s1.
What are the key properties of 2-[(1R,5S)-4-[(3S)-3-hydroxybutyl]-5-methylcyclohept-3-en-1-yl]prop-2-enoic acid?
2-[(1R,5S)-4-[(3S)-3-hydroxybutyl]-5-methylcyclohept-3-en-1-yl]prop-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 2-[(1R,5S)-4-[(3S)-3-hydroxybutyl]-5-methylcyclohept-3-en-1-yl]prop-2-enoic acid is sourced from PubChem (CID 26121415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).