ethyl (2Z)-2-(1-chloroethylidene)hept-6-enoate

C11H17ClO2 — CID 73293873

IUPACethyl (2Z)-2-(1-chloroethylidene)hept-6-enoate
SMILESC=CCCC/C(C(=O)OCC)=C(\C)Cl
InChIInChI=1S/C11H17ClO2/c1-4-6-7-8-10(9(3)12)11(13)14-5-2/h4H,1,5-8H2,2-3H3/b10-9-
InChIKeyZNPNXSUWSRTTKA-KTKRTIGZSA-N
MW216.71 g/mol
LogP3.42
Rot. Bonds6

About ethyl (2Z)-2-(1-chloroethylidene)hept-6-enoate

ethyl (2Z)-2-(1-chloroethylidene)hept-6-enoate (PubChem CID 73293873) has the molecular formula C11H17ClO2 and a molecular weight of 216.71 g/mol. Its IUPAC name is ethyl (2Z)-2-(1-chloroethylidene)hept-6-enoate.

Molecular Properties

Compound Nameethyl (2Z)-2-(1-chloroethylidene)hept-6-enoate
PubChem CID73293873
Molecular FormulaC11H17ClO2
Molecular Weight216.71 g/mol
Exact Mass216.09
IUPAC Nameethyl (2Z)-2-(1-chloroethylidene)hept-6-enoate
SMILESC=CCCC/C(C(=O)OCC)=C(\C)Cl
InChIInChI=1S/C11H17ClO2/c1-4-6-7-8-10(9(3)12)11(13)14-5-2/h4H,1,5-8H2,2-3H3/b10-9-
InChIKeyZNPNXSUWSRTTKA-KTKRTIGZSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.71
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Hexenyl hexanoate, (2E)-
CID 5352973
pent-2-Enyl hexanoate, (2Z)-
CID 5363141
Geranyl hexanoate
CID 5365992
Hexanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (Z)-
CID 12571389
Hex-2-enyl hexanoate
CID 92572
3-butyl-2(5H)-furanone
CID 11768654
1-Ethylhexyl propylphosphonofluoridoate
CID 6436647
Farnesyl hexanoate, (E,E)-
CID 5352772
(E)-2-Octenyl hexanoate
CID 15546067
Neryl hexanoate
CID 24837
Pent-2-en-1-yl hexanoate
CID 536552
(2R)-4-butyl-2-methyl-2H-furan-5-one
CID 13548531

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(1-chloroethylidene)hept-6-enoate?
The IUPAC name of ethyl (2Z)-2-(1-chloroethylidene)hept-6-enoate (CID 73293873) is ethyl (2Z)-2-(1-chloroethylidene)hept-6-enoate.
What is the SMILES notation for ethyl (2Z)-2-(1-chloroethylidene)hept-6-enoate?
The canonical SMILES for ethyl (2Z)-2-(1-chloroethylidene)hept-6-enoate is C=CCCC/C(C(=O)OCC)=C(\C)Cl.
What is the InChIKey of ethyl (2Z)-2-(1-chloroethylidene)hept-6-enoate?
The InChIKey is ZNPNXSUWSRTTKA-KTKRTIGZSA-N. The full InChI is InChI=1S/C11H17ClO2/c1-4-6-7-8-10(9(3)12)11(13)14-5-2/h4H,1,5-8H2,2-3H3/b10-9-.
What are the key properties of ethyl (2Z)-2-(1-chloroethylidene)hept-6-enoate?
ethyl (2Z)-2-(1-chloroethylidene)hept-6-enoate has a molecular weight of 216.71 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(1-chloroethylidene)hept-6-enoate is sourced from PubChem (CID 73293873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).