(4R,5S)-3-[(E)-but-2-enoyl]-4-hydroxy-4,5-dimethyl-2-[(E)-prop-1-enyl]cyclopent-2-en-1-one

C14H18O3 — CID 139591579

IUPAC(4R,5S)-3-[(E)-but-2-enoyl]-4-hydroxy-4,5-dimethyl-2-[(E)-prop-1-enyl]cyclopent-2-en-1-one
SMILESC/C=C/C(=O)C1=C(/C=C/C)C(=O)[C@@H](C)[C@@]1(C)O
InChIInChI=1S/C14H18O3/c1-5-7-10-12(11(15)8-6-2)14(4,17)9(3)13(10)16/h5-9,17H,1-4H3/b7-5+,8-6+/t9-,14-/m1/s1
InChIKeyDWFPYAPCVLPCFN-IGRPCBJSSA-N
MW234.29 g/mol
LogP1.97
Rot. Bonds3

About (4R,5S)-3-[(E)-but-2-enoyl]-4-hydroxy-4,5-dimethyl-2-[(E)-prop-1-enyl]cyclopent-2-en-1-one

(4R,5S)-3-[(E)-but-2-enoyl]-4-hydroxy-4,5-dimethyl-2-[(E)-prop-1-enyl]cyclopent-2-en-1-one (PubChem CID 139591579) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (4R,5S)-3-[(E)-but-2-enoyl]-4-hydroxy-4,5-dimethyl-2-[(E)-prop-1-enyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R,5S)-3-[(E)-but-2-enoyl]-4-hydroxy-4,5-dimethyl-2-[(E)-prop-1-enyl]cyclopent-2-en-1-one
PubChem CID139591579
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(4R,5S)-3-[(E)-but-2-enoyl]-4-hydroxy-4,5-dimethyl-2-[(E)-prop-1-enyl]cyclopent-2-en-1-one
SMILESC/C=C/C(=O)C1=C(/C=C/C)C(=O)[C@@H](C)[C@@]1(C)O
InChIInChI=1S/C14H18O3/c1-5-7-10-12(11(15)8-6-2)14(4,17)9(3)13(10)16/h5-9,17H,1-4H3/b7-5+,8-6+/t9-,14-/m1/s1
InChIKeyDWFPYAPCVLPCFN-IGRPCBJSSA-N
XLogP1.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4R,5S)-3-[(E)-but-2-enoyl]-4-hydroxy-4,5-dimethyl-2-[(E)-prop-1-enyl]cyclopent-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3-dihydroazulene-1,6-dione
CID 122178942
2-Cyclohexen-1-one, 6-(1-hydroxy-1,5-dimethyl-4-hexenyl)-, (R*,R*)-(+-)-
CID 154197
7-(2-Hydroxypropan-2-yl)-4-methyl-2,3-dihydroazulene-1,6-dione
CID 162410898
2-n-Butyl-3-hydroxy-3-methyl-4-cyclopentenone
CID 13036788
5-Hexyl-4-hydroxy-4-methylcyclopent-2-en-1-one
CID 13036790
2-n-Pentyl-3-hydroxy-3-methyl-4-cyclopentenone
CID 13137234
4-Butyl-4-hydroxycyclopent-2-en-1-one
CID 13754714
5-[(Z)-hex-3-enyl]-4-hydroxy-4-methylcyclopent-2-en-1-one
CID 15702048
(5E)-4-butyl-5-butylidene-4-hydroxycyclopent-2-en-1-one
CID 20158405
4-Hydroxy-5-pentyl-4-prop-2-enylcyclopent-2-en-1-one
CID 20203446
5-(Cyclopenten-1-yl)-4-hydroxy-4-methylcyclopent-2-en-1-one
CID 20271531
5-Heptyl-4-hydroxy-4-methylcyclopent-2-en-1-one
CID 20271533

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-[(E)-but-2-enoyl]-4-hydroxy-4,5-dimethyl-2-[(E)-prop-1-enyl]cyclopent-2-en-1-one?
The IUPAC name of (4R,5S)-3-[(E)-but-2-enoyl]-4-hydroxy-4,5-dimethyl-2-[(E)-prop-1-enyl]cyclopent-2-en-1-one (CID 139591579) is (4R,5S)-3-[(E)-but-2-enoyl]-4-hydroxy-4,5-dimethyl-2-[(E)-prop-1-enyl]cyclopent-2-en-1-one.
What is the SMILES notation for (4R,5S)-3-[(E)-but-2-enoyl]-4-hydroxy-4,5-dimethyl-2-[(E)-prop-1-enyl]cyclopent-2-en-1-one?
The canonical SMILES for (4R,5S)-3-[(E)-but-2-enoyl]-4-hydroxy-4,5-dimethyl-2-[(E)-prop-1-enyl]cyclopent-2-en-1-one is C/C=C/C(=O)C1=C(/C=C/C)C(=O)[C@@H](C)[C@@]1(C)O.
What is the InChIKey of (4R,5S)-3-[(E)-but-2-enoyl]-4-hydroxy-4,5-dimethyl-2-[(E)-prop-1-enyl]cyclopent-2-en-1-one?
The InChIKey is DWFPYAPCVLPCFN-IGRPCBJSSA-N. The full InChI is InChI=1S/C14H18O3/c1-5-7-10-12(11(15)8-6-2)14(4,17)9(3)13(10)16/h5-9,17H,1-4H3/b7-5+,8-6+/t9-,14-/m1/s1.
What are the key properties of (4R,5S)-3-[(E)-but-2-enoyl]-4-hydroxy-4,5-dimethyl-2-[(E)-prop-1-enyl]cyclopent-2-en-1-one?
(4R,5S)-3-[(E)-but-2-enoyl]-4-hydroxy-4,5-dimethyl-2-[(E)-prop-1-enyl]cyclopent-2-en-1-one has a molecular weight of 234.29 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-[(E)-but-2-enoyl]-4-hydroxy-4,5-dimethyl-2-[(E)-prop-1-enyl]cyclopent-2-en-1-one is sourced from PubChem (CID 139591579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).