ethyl 6-chlorohept-4-enoate

C9H15ClO2 — CID 71371400

IUPACethyl 6-chlorohept-4-enoate
SMILESCCOC(=O)CCC=CC(C)Cl
InChIInChI=1S/C9H15ClO2/c1-3-12-9(11)7-5-4-6-8(2)10/h4,6,8H,3,5,7H2,1-2H3
InChIKeyVMFCDPRDENBDCM-UHFFFAOYSA-N
MW190.67 g/mol
LogP2.51
Rot. Bonds5

About ethyl 6-chlorohept-4-enoate

ethyl 6-chlorohept-4-enoate (PubChem CID 71371400) has the molecular formula C9H15ClO2 and a molecular weight of 190.67 g/mol. Its IUPAC name is ethyl 6-chlorohept-4-enoate.

Molecular Properties

Compound Nameethyl 6-chlorohept-4-enoate
PubChem CID71371400
Molecular FormulaC9H15ClO2
Molecular Weight190.67 g/mol
Exact Mass190.08
IUPAC Nameethyl 6-chlorohept-4-enoate
SMILESCCOC(=O)CCC=CC(C)Cl
InChIInChI=1S/C9H15ClO2/c1-3-12-9(11)7-5-4-6-8(2)10/h4,6,8H,3,5,7H2,1-2H3
InChIKeyVMFCDPRDENBDCM-UHFFFAOYSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6,7-dihydroxyhept-4-enoate
CID 53423872
ethyl tetradeca-4,8,12-trienoate
CID 141176666
ethyl (4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
CID 53249755
ethyl (E)-tridec-4-enoate
CID 10944557
ethyl (E)-5-cyanopent-4-enoate
CID 14041139
ethyl (E)-10-hydroxydec-4-enoate
CID 11344916
ethyl pent-4-enoate;dihydrochloride
CID 175912482
ethyl 6-methyl-4,5-dioxooctanoate
CID 15701293
ethyl 16-hydroxynonadec-14-enoate
CID 86215773
ethyl (3R,4S)-3-chloro-4-hydroxypentanoate
CID 15936348
ethyl (Z)-5-methylhept-4-enoate
CID 11116490
ethyl (1,2-13C2)butanoate
CID 157463359

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chlorohept-4-enoate?
The IUPAC name of ethyl 6-chlorohept-4-enoate (CID 71371400) is ethyl 6-chlorohept-4-enoate.
What is the SMILES notation for ethyl 6-chlorohept-4-enoate?
The canonical SMILES for ethyl 6-chlorohept-4-enoate is CCOC(=O)CCC=CC(C)Cl.
What is the InChIKey of ethyl 6-chlorohept-4-enoate?
The InChIKey is VMFCDPRDENBDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO2/c1-3-12-9(11)7-5-4-6-8(2)10/h4,6,8H,3,5,7H2,1-2H3.
What are the key properties of ethyl 6-chlorohept-4-enoate?
ethyl 6-chlorohept-4-enoate has a molecular weight of 190.67 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chlorohept-4-enoate is sourced from PubChem (CID 71371400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).