(2-chloro-2-methylpropyl) (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate

C16H17ClO4 — CID 118579967

IUPAC(2-chloro-2-methylpropyl) (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
SMILESCC(C)(Cl)COC(=O)/C=C/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C16H17ClO4/c1-16(2,17)10-19-15(18)6-4-3-5-12-7-8-13-14(9-12)21-11-20-13/h3-9H,10-11H2,1-2H3/b5-3+,6-4+
InChIKeyCGCJDXFHZRPIAG-GGWOSOGESA-N
MW308.76 g/mol
LogP3.55
Rot. Bonds5

About (2-chloro-2-methylpropyl) (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate

(2-chloro-2-methylpropyl) (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate (PubChem CID 118579967) has the molecular formula C16H17ClO4 and a molecular weight of 308.76 g/mol. Its IUPAC name is (2-chloro-2-methylpropyl) (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate.

Molecular Properties

Compound Name(2-chloro-2-methylpropyl) (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
PubChem CID118579967
Molecular FormulaC16H17ClO4
Molecular Weight308.76 g/mol
Exact Mass308.08
IUPAC Name(2-chloro-2-methylpropyl) (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
SMILESCC(C)(Cl)COC(=O)/C=C/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C16H17ClO4/c1-16(2,17)10-19-15(18)6-4-3-5-12-7-8-13-14(9-12)21-11-20-13/h3-9H,10-11H2,1-2H3/b5-3+,6-4+
InChIKeyCGCJDXFHZRPIAG-GGWOSOGESA-N
XLogP3.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpropanoyloxymethyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
CID 88924123
5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl chloride
CID 71404419
5-(1,3-benzodioxol-5-yl)-N,N-dimethylpenta-2,4-dienamide
CID 3065846
5-(1,3-benzodioxol-5-yl)-N,N-diethylpenta-2,4-dienamide
CID 3054389
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid
CID 13001439
(2E)-5-(1,3-benzodioxol-5-yl)-N,N-bis(2-chloroethyl)penta-2,4-dienamide
CID 88784314
[2-(dimethylamino)-1-phenylethyl] 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
CID 3051269
5-(1,3-benzodioxol-5-yl)-N-ethyl-N-propylpenta-2,4-dienamide
CID 123527909
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-ethyl-N-propylpenta-2,4-dienamide
CID 90335471
1-(1-aminocyclobutyl)-5-(1,3-benzodioxol-5-yl)penta-2,4-dien-1-one
CID 175364449
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-butyl-N-methylpenta-2,4-dienamide
CID 53302838

Frequently Asked Questions

What is the IUPAC name of (2-chloro-2-methylpropyl) (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate?
The IUPAC name of (2-chloro-2-methylpropyl) (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate (CID 118579967) is (2-chloro-2-methylpropyl) (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate.
What is the SMILES notation for (2-chloro-2-methylpropyl) (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate?
The canonical SMILES for (2-chloro-2-methylpropyl) (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate is CC(C)(Cl)COC(=O)/C=C/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (2-chloro-2-methylpropyl) (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate?
The InChIKey is CGCJDXFHZRPIAG-GGWOSOGESA-N. The full InChI is InChI=1S/C16H17ClO4/c1-16(2,17)10-19-15(18)6-4-3-5-12-7-8-13-14(9-12)21-11-20-13/h3-9H,10-11H2,1-2H3/b5-3+,6-4+.
What are the key properties of (2-chloro-2-methylpropyl) (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate?
(2-chloro-2-methylpropyl) (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate has a molecular weight of 308.76 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-2-methylpropyl) (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate is sourced from PubChem (CID 118579967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).