propan-2-yl (2Z,3E)-3-chloro-4-ethenyl-2-ethylidene-5-methylhexa-3,5-dienoate

C14H19ClO2 — CID 142587147

IUPACpropan-2-yl (2Z,3E)-3-chloro-4-ethenyl-2-ethylidene-5-methylhexa-3,5-dienoate
SMILESC=C/C(C(=C)C)=C(Cl)/C(=C\C)C(=O)OC(C)C
InChIInChI=1S/C14H19ClO2/c1-7-11(9(3)4)13(15)12(8-2)14(16)17-10(5)6/h7-8,10H,1,3H2,2,4-6H3/b12-8+,13-11+
InChIKeyFOXCFHFLGOELKW-UHSWXSRBSA-N
MW254.76 g/mol
LogP4.14
Rot. Bonds5

About propan-2-yl (2Z,3E)-3-chloro-4-ethenyl-2-ethylidene-5-methylhexa-3,5-dienoate

propan-2-yl (2Z,3E)-3-chloro-4-ethenyl-2-ethylidene-5-methylhexa-3,5-dienoate (PubChem CID 142587147) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is propan-2-yl (2Z,3E)-3-chloro-4-ethenyl-2-ethylidene-5-methylhexa-3,5-dienoate.

Molecular Properties

Compound Namepropan-2-yl (2Z,3E)-3-chloro-4-ethenyl-2-ethylidene-5-methylhexa-3,5-dienoate
PubChem CID142587147
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Namepropan-2-yl (2Z,3E)-3-chloro-4-ethenyl-2-ethylidene-5-methylhexa-3,5-dienoate
SMILESC=C/C(C(=C)C)=C(Cl)/C(=C\C)C(=O)OC(C)C
InChIInChI=1S/C14H19ClO2/c1-7-11(9(3)4)13(15)12(8-2)14(16)17-10(5)6/h7-8,10H,1,3H2,2,4-6H3/b12-8+,13-11+
InChIKeyFOXCFHFLGOELKW-UHSWXSRBSA-N
XLogP4.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze propan-2-yl (2Z,3E)-3-chloro-4-ethenyl-2-ethylidene-5-methylhexa-3,5-dienoate 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

(2S,3S)-2-[(1E,3Z)-3-ethyl-5-methylhexa-1,3-dienyl]-3-methyl-2,3-dihydropyran-6-one
CID 137650531
4-[(Z)-hex-1-enyl]-2-methyl-2H-furan-5-one
CID 67201435
Coibacin C
CID 102452153
Isopropyl 2,4-dimethyl-2E,4E-heptadienoate
CID 20056444
(5R)-5-(1E)-1,3-Butadien-1-yl-3-(1E)-1-propen-1-yl-2(5H)-furanone
CID 10965058
5-methylidene-6-[(E)-pent-1-enyl]pyran-2-one
CID 25187961
5-methylidene-6-[(1E,3E)-penta-1,3-dienyl]pyran-2-one
CID 25187964
4-[(1E,7E,10E)-hexadeca-1,7,10-trienyl]-2-methyl-2H-furan-5-one
CID 145961185
2-buta-1,3-dienyl-4-prop-1-enyl-2H-furan-5-one
CID 85348725
[(1S,3E,8E)-9-methyl-5-methylidene-2-propan-2-ylidenecyclodeca-3,8-dien-1-yl] (Z)-2-methylbut-2-enoate
CID 162955527
(2R)-2-but-3-enyl-4-[(E)-prop-1-enyl]-2H-furan-5-one
CID 10241367
3-(1-Hexenyl)-5-methyl-2-(5h)-furanone
CID 54171228

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2Z,3E)-3-chloro-4-ethenyl-2-ethylidene-5-methylhexa-3,5-dienoate?
The IUPAC name of propan-2-yl (2Z,3E)-3-chloro-4-ethenyl-2-ethylidene-5-methylhexa-3,5-dienoate (CID 142587147) is propan-2-yl (2Z,3E)-3-chloro-4-ethenyl-2-ethylidene-5-methylhexa-3,5-dienoate.
What is the SMILES notation for propan-2-yl (2Z,3E)-3-chloro-4-ethenyl-2-ethylidene-5-methylhexa-3,5-dienoate?
The canonical SMILES for propan-2-yl (2Z,3E)-3-chloro-4-ethenyl-2-ethylidene-5-methylhexa-3,5-dienoate is C=C/C(C(=C)C)=C(Cl)/C(=C\C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2Z,3E)-3-chloro-4-ethenyl-2-ethylidene-5-methylhexa-3,5-dienoate?
The InChIKey is FOXCFHFLGOELKW-UHSWXSRBSA-N. The full InChI is InChI=1S/C14H19ClO2/c1-7-11(9(3)4)13(15)12(8-2)14(16)17-10(5)6/h7-8,10H,1,3H2,2,4-6H3/b12-8+,13-11+.
What are the key properties of propan-2-yl (2Z,3E)-3-chloro-4-ethenyl-2-ethylidene-5-methylhexa-3,5-dienoate?
propan-2-yl (2Z,3E)-3-chloro-4-ethenyl-2-ethylidene-5-methylhexa-3,5-dienoate has a molecular weight of 254.76 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2Z,3E)-3-chloro-4-ethenyl-2-ethylidene-5-methylhexa-3,5-dienoate is sourced from PubChem (CID 142587147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).