methyl (2E,4Z)-4-chloro-2-(2-methylphenyl)hepta-2,4-dienoate

C15H17ClO2 — CID 143058962

IUPACmethyl (2E,4Z)-4-chloro-2-(2-methylphenyl)hepta-2,4-dienoate
SMILESCC/C=C(Cl)/C=C(/C(=O)OC)c1ccccc1C
InChIInChI=1S/C15H17ClO2/c1-4-7-12(16)10-14(15(17)18-3)13-9-6-5-8-11(13)2/h5-10H,4H2,1-3H3/b12-7-,14-10+
InChIKeyHAEOLFWQVUOXAD-BAWRXQRJSA-N
MW264.75 g/mol
LogP4.08
Rot. Bonds4

About methyl (2E,4Z)-4-chloro-2-(2-methylphenyl)hepta-2,4-dienoate

methyl (2E,4Z)-4-chloro-2-(2-methylphenyl)hepta-2,4-dienoate (PubChem CID 143058962) has the molecular formula C15H17ClO2 and a molecular weight of 264.75 g/mol. Its IUPAC name is methyl (2E,4Z)-4-chloro-2-(2-methylphenyl)hepta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4Z)-4-chloro-2-(2-methylphenyl)hepta-2,4-dienoate
PubChem CID143058962
Molecular FormulaC15H17ClO2
Molecular Weight264.75 g/mol
Exact Mass264.09
IUPAC Namemethyl (2E,4Z)-4-chloro-2-(2-methylphenyl)hepta-2,4-dienoate
SMILESCC/C=C(Cl)/C=C(/C(=O)OC)c1ccccc1C
InChIInChI=1S/C15H17ClO2/c1-4-7-12(16)10-14(15(17)18-3)13-9-6-5-8-11(13)2/h5-10H,4H2,1-3H3/b12-7-,14-10+
InChIKeyHAEOLFWQVUOXAD-BAWRXQRJSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.75
LogP ≤ 54.08
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'}

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Related Compounds

methyl (2E)-4-chloro-2-(2-methylphenyl)penta-2,4-dienoate
CID 89174791
(E)-3-methoxycarbonyl-4-(2-methylphenyl)pent-3-enoic acid
CID 168848907
ethyl 3-chloro-3-(2-methylphenyl)prop-2-enoate
CID 86586403
methyl 2-(1-methoxy-4-methyl-1-oxopenta-2,4-dien-2-yl)benzoate
CID 176655445
(E)-3-(2-methylphenyl)-2-oxopent-3-enoic acid
CID 143135216
methyl (E)-2-[3-methyl-2-[[(Z)-3-methylbut-3-en-2-ylideneamino]oxymethyl]phenyl]pent-2-enoate
CID 54337268
(E)-3-methanethioyloxy-2-(2-methylphenyl)prop-2-enoic acid
CID 22970303
acetylene;1-methyl-2-[(E)-pent-2-en-2-yl]benzene
CID 143336737
ethyl (Z)-2-(2-methylphenyl)-3-nitroprop-2-enoate
CID 135078832
methyl 3-methoxy-2-[2-[2-(2-methylphenyl)ethenyl]phenyl]prop-2-enoate
CID 70350136
2-methylbenzoyl chloride;dihydrochloride
CID 141083599
(Z)-4-(2-methylphenyl)pent-3-en-2-one
CID 67605542

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4Z)-4-chloro-2-(2-methylphenyl)hepta-2,4-dienoate?
The IUPAC name of methyl (2E,4Z)-4-chloro-2-(2-methylphenyl)hepta-2,4-dienoate (CID 143058962) is methyl (2E,4Z)-4-chloro-2-(2-methylphenyl)hepta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4Z)-4-chloro-2-(2-methylphenyl)hepta-2,4-dienoate?
The canonical SMILES for methyl (2E,4Z)-4-chloro-2-(2-methylphenyl)hepta-2,4-dienoate is CC/C=C(Cl)/C=C(/C(=O)OC)c1ccccc1C.
What is the InChIKey of methyl (2E,4Z)-4-chloro-2-(2-methylphenyl)hepta-2,4-dienoate?
The InChIKey is HAEOLFWQVUOXAD-BAWRXQRJSA-N. The full InChI is InChI=1S/C15H17ClO2/c1-4-7-12(16)10-14(15(17)18-3)13-9-6-5-8-11(13)2/h5-10H,4H2,1-3H3/b12-7-,14-10+.
What are the key properties of methyl (2E,4Z)-4-chloro-2-(2-methylphenyl)hepta-2,4-dienoate?
methyl (2E,4Z)-4-chloro-2-(2-methylphenyl)hepta-2,4-dienoate has a molecular weight of 264.75 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4Z)-4-chloro-2-(2-methylphenyl)hepta-2,4-dienoate is sourced from PubChem (CID 143058962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).