ethyl 5-(3-chlorophenyl)-2-methylidenepentanoate

C14H17ClO2 — CID 12932093

IUPACethyl 5-(3-chlorophenyl)-2-methylidenepentanoate
SMILESC=C(CCCc1cccc(Cl)c1)C(=O)OCC
InChIInChI=1S/C14H17ClO2/c1-3-17-14(16)11(2)6-4-7-12-8-5-9-13(15)10-12/h5,8-10H,2-4,6-7H2,1H3
InChIKeyICEVMAWZNDAIRP-UHFFFAOYSA-N
MW252.74 g/mol
LogP3.78
Rot. Bonds6

About ethyl 5-(3-chlorophenyl)-2-methylidenepentanoate

ethyl 5-(3-chlorophenyl)-2-methylidenepentanoate (PubChem CID 12932093) has the molecular formula C14H17ClO2 and a molecular weight of 252.74 g/mol. Its IUPAC name is ethyl 5-(3-chlorophenyl)-2-methylidenepentanoate.

Molecular Properties

Compound Nameethyl 5-(3-chlorophenyl)-2-methylidenepentanoate
PubChem CID12932093
Molecular FormulaC14H17ClO2
Molecular Weight252.74 g/mol
Exact Mass252.09
IUPAC Nameethyl 5-(3-chlorophenyl)-2-methylidenepentanoate
SMILESC=C(CCCc1cccc(Cl)c1)C(=O)OCC
InChIInChI=1S/C14H17ClO2/c1-3-17-14(16)11(2)6-4-7-12-8-5-9-13(15)10-12/h5,8-10H,2-4,6-7H2,1H3
InChIKeyICEVMAWZNDAIRP-UHFFFAOYSA-N
XLogP3.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 18370564
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5-(3-chlorophenyl)-2-ethoxycarbonylpentanoic acid
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diethyl 2-[2-(3-chlorophenyl)ethyl]propanedioate
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ethyl 2-(3-chloroanilino)prop-2-enoate
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CID 86073242
6-(3-chlorophenyl)-2,2-dimethylhexan-3-one
CID 64505258
2-(3-chlorophenyl)ethyl pentanoate
CID 141256814
ethyl 2-[3-(3-chlorophenyl)propyl]oxirane-2-carboxylate
CID 12932111
[2-[3-(3-chlorophenyl)propyl]oxiran-2-yl] ethyl carbonate
CID 88741415
ethyl (2E)-2-hydroxyimino-5-(3-methoxyphenyl)pentanoate
CID 18370792

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-chlorophenyl)-2-methylidenepentanoate?
The IUPAC name of ethyl 5-(3-chlorophenyl)-2-methylidenepentanoate (CID 12932093) is ethyl 5-(3-chlorophenyl)-2-methylidenepentanoate.
What is the SMILES notation for ethyl 5-(3-chlorophenyl)-2-methylidenepentanoate?
The canonical SMILES for ethyl 5-(3-chlorophenyl)-2-methylidenepentanoate is C=C(CCCc1cccc(Cl)c1)C(=O)OCC.
What is the InChIKey of ethyl 5-(3-chlorophenyl)-2-methylidenepentanoate?
The InChIKey is ICEVMAWZNDAIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO2/c1-3-17-14(16)11(2)6-4-7-12-8-5-9-13(15)10-12/h5,8-10H,2-4,6-7H2,1H3.
What are the key properties of ethyl 5-(3-chlorophenyl)-2-methylidenepentanoate?
ethyl 5-(3-chlorophenyl)-2-methylidenepentanoate has a molecular weight of 252.74 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-chlorophenyl)-2-methylidenepentanoate is sourced from PubChem (CID 12932093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).