(3S)-3-[(E)-4-[3,4-bis(ethenyl)phenyl]-3-hydroxybut-1-enyl]cyclopentan-1-one

C19H22O2 — CID 144962091

IUPAC(3S)-3-[(E)-4-[3,4-bis(ethenyl)phenyl]-3-hydroxybut-1-enyl]cyclopentan-1-one
SMILESC=Cc1ccc(CC(O)/C=C/[C@H]2CCC(=O)C2)cc1C=C
InChIInChI=1S/C19H22O2/c1-3-16-8-5-15(11-17(16)4-2)13-19(21)10-7-14-6-9-18(20)12-14/h3-5,7-8,10-11,14,19,21H,1-2,6,9,12-13H2/b10-7+/t14-,19?/m1/s1
InChIKeyKISABWVIHIWYDU-NMRQZHRASA-N
MW282.38 g/mol
LogP3.80
Rot. Bonds6

About (3S)-3-[(E)-4-[3,4-bis(ethenyl)phenyl]-3-hydroxybut-1-enyl]cyclopentan-1-one

(3S)-3-[(E)-4-[3,4-bis(ethenyl)phenyl]-3-hydroxybut-1-enyl]cyclopentan-1-one (PubChem CID 144962091) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is (3S)-3-[(E)-4-[3,4-bis(ethenyl)phenyl]-3-hydroxybut-1-enyl]cyclopentan-1-one.

Molecular Properties

Compound Name(3S)-3-[(E)-4-[3,4-bis(ethenyl)phenyl]-3-hydroxybut-1-enyl]cyclopentan-1-one
PubChem CID144962091
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Name(3S)-3-[(E)-4-[3,4-bis(ethenyl)phenyl]-3-hydroxybut-1-enyl]cyclopentan-1-one
SMILESC=Cc1ccc(CC(O)/C=C/[C@H]2CCC(=O)C2)cc1C=C
InChIInChI=1S/C19H22O2/c1-3-16-8-5-15(11-17(16)4-2)13-19(21)10-7-14-6-9-18(20)12-14/h3-5,7-8,10-11,14,19,21H,1-2,6,9,12-13H2/b10-7+/t14-,19?/m1/s1
InChIKeyKISABWVIHIWYDU-NMRQZHRASA-N
XLogP3.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.80
H-Bond Donors ≤ 51
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 (3S)-3-[(E)-4-[3,4-bis(ethenyl)phenyl]-3-hydroxybut-1-enyl]cyclopentan-1-one?
The IUPAC name of (3S)-3-[(E)-4-[3,4-bis(ethenyl)phenyl]-3-hydroxybut-1-enyl]cyclopentan-1-one (CID 144962091) is (3S)-3-[(E)-4-[3,4-bis(ethenyl)phenyl]-3-hydroxybut-1-enyl]cyclopentan-1-one.
What is the SMILES notation for (3S)-3-[(E)-4-[3,4-bis(ethenyl)phenyl]-3-hydroxybut-1-enyl]cyclopentan-1-one?
The canonical SMILES for (3S)-3-[(E)-4-[3,4-bis(ethenyl)phenyl]-3-hydroxybut-1-enyl]cyclopentan-1-one is C=Cc1ccc(CC(O)/C=C/[C@H]2CCC(=O)C2)cc1C=C.
What is the InChIKey of (3S)-3-[(E)-4-[3,4-bis(ethenyl)phenyl]-3-hydroxybut-1-enyl]cyclopentan-1-one?
The InChIKey is KISABWVIHIWYDU-NMRQZHRASA-N. The full InChI is InChI=1S/C19H22O2/c1-3-16-8-5-15(11-17(16)4-2)13-19(21)10-7-14-6-9-18(20)12-14/h3-5,7-8,10-11,14,19,21H,1-2,6,9,12-13H2/b10-7+/t14-,19?/m1/s1.
What are the key properties of (3S)-3-[(E)-4-[3,4-bis(ethenyl)phenyl]-3-hydroxybut-1-enyl]cyclopentan-1-one?
(3S)-3-[(E)-4-[3,4-bis(ethenyl)phenyl]-3-hydroxybut-1-enyl]cyclopentan-1-one has a molecular weight of 282.38 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(E)-4-[3,4-bis(ethenyl)phenyl]-3-hydroxybut-1-enyl]cyclopentan-1-one is sourced from PubChem (CID 144962091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).