methyl 7-chlorohept-5-enoate

C8H13ClO2 — CID 54573393

IUPACmethyl 7-chlorohept-5-enoate
SMILESCOC(=O)CCCC=CCCl
InChIInChI=1S/C8H13ClO2/c1-11-8(10)6-4-2-3-5-7-9/h3,5H,2,4,6-7H2,1H3
InChIKeyZYWWLKDHFVKGFR-UHFFFAOYSA-N
MW176.64 g/mol
LogP2.12
Rot. Bonds5

About methyl 7-chlorohept-5-enoate

methyl 7-chlorohept-5-enoate (PubChem CID 54573393) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is methyl 7-chlorohept-5-enoate.

Molecular Properties

Compound Namemethyl 7-chlorohept-5-enoate
PubChem CID54573393
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Namemethyl 7-chlorohept-5-enoate
SMILESCOC(=O)CCCC=CCCl
InChIInChI=1S/C8H13ClO2/c1-11-8(10)6-4-2-3-5-7-9/h3,5H,2,4,6-7H2,1H3
InChIKeyZYWWLKDHFVKGFR-UHFFFAOYSA-N
XLogP2.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.64
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-7-hydroxyhept-5-enoate
CID 15586879
methyl dec-5-enoate
CID 54534253
methyl undeca-5,9-dienoate
CID 57288687
dimethyl (E)-triacont-15-enedioate
CID 10767955
methyl (Z)-undec-5-enoate
CID 11469683
methyl dodec-5-enoate
CID 86010951
methyl (5E)-undeca-5,10-dienoate
CID 102118350
dimethyl (E)-non-3-enedioate
CID 14690983
(5Z,8Z,11Z,14Z)-19-methoxy-19-oxononadeca-5,8,11,14-tetraenoic acid
CID 172653541
methyl (5Z,8Z,11Z,14Z)-16-bromohexadeca-5,8,11,14-tetraenoate
CID 143217033
methyl (5E,8E)-undeca-5,8-dienoate
CID 102118348
methyl (5Z,8E)-9-iodonona-5,8-dienoate
CID 14464864

Frequently Asked Questions

What is the IUPAC name of methyl 7-chlorohept-5-enoate?
The IUPAC name of methyl 7-chlorohept-5-enoate (CID 54573393) is methyl 7-chlorohept-5-enoate.
What is the SMILES notation for methyl 7-chlorohept-5-enoate?
The canonical SMILES for methyl 7-chlorohept-5-enoate is COC(=O)CCCC=CCCl.
What is the InChIKey of methyl 7-chlorohept-5-enoate?
The InChIKey is ZYWWLKDHFVKGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-11-8(10)6-4-2-3-5-7-9/h3,5H,2,4,6-7H2,1H3.
What are the key properties of methyl 7-chlorohept-5-enoate?
methyl 7-chlorohept-5-enoate has a molecular weight of 176.64 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chlorohept-5-enoate is sourced from PubChem (CID 54573393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).