ethyl (Z,4E)-4-(1-chloroethylidene)-2-[1-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylethyl]hept-5-enoate

C19H29ClO2S — CID 166109094

IUPACethyl (Z,4E)-4-(1-chloroethylidene)-2-[1-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylethyl]hept-5-enoate
SMILESC/C=C\C=C(/C)SC(C)C(CC(/C=C\C)=C(/C)Cl)C(=O)OCC
InChIInChI=1S/C19H29ClO2S/c1-7-10-12-14(4)23-16(6)18(19(21)22-9-3)13-17(11-8-2)15(5)20/h7-8,10-12,16,18H,9,13H2,1-6H3/b10-7-,11-8-,14-12+,17-15-
InChIKeyCPPVHUMPBPXQRI-XENDKWNOSA-N
MW356.96 g/mol
LogP6.25
Rot. Bonds9

About ethyl (Z,4E)-4-(1-chloroethylidene)-2-[1-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylethyl]hept-5-enoate

ethyl (Z,4E)-4-(1-chloroethylidene)-2-[1-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylethyl]hept-5-enoate (PubChem CID 166109094) has the molecular formula C19H29ClO2S and a molecular weight of 356.96 g/mol. Its IUPAC name is ethyl (Z,4E)-4-(1-chloroethylidene)-2-[1-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylethyl]hept-5-enoate.

Molecular Properties

Compound Nameethyl (Z,4E)-4-(1-chloroethylidene)-2-[1-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylethyl]hept-5-enoate
PubChem CID166109094
Molecular FormulaC19H29ClO2S
Molecular Weight356.96 g/mol
Exact Mass356.16
IUPAC Nameethyl (Z,4E)-4-(1-chloroethylidene)-2-[1-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylethyl]hept-5-enoate
SMILESC/C=C\C=C(/C)SC(C)C(CC(/C=C\C)=C(/C)Cl)C(=O)OCC
InChIInChI=1S/C19H29ClO2S/c1-7-10-12-14(4)23-16(6)18(19(21)22-9-3)13-17(11-8-2)15(5)20/h7-8,10-12,16,18H,9,13H2,1-6H3/b10-7-,11-8-,14-12+,17-15-
InChIKeyCPPVHUMPBPXQRI-XENDKWNOSA-N
XLogP6.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.96
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1-chloroethylidene)hept-5-en-2-yl carbamate
CID 123928018
ethyl 2-hydroxyhexa-2,4-dienoate
CID 88829669
1-O-ethyl 4-O-propan-2-yl 2-propan-2-ylbutanedioate
CID 174674506
ethyl 2,3-dimethylpentanoate
CID 55255239
(3E,5E)-3-ethoxycarbonylhepta-3,5-dienoic acid
CID 10703096
diethyl 2-ethyl-3-methylbutanedioate
CID 19419903
(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
CID 150582435
ethyl (E)-but-2-enoate;methanamine
CID 88817268
diethyl 2-ethyl-3-methylpentanedioate
CID 13403909
ethyl (3E,5Z)-3-methylhepta-3,5-dienoate
CID 59963772
ethyl acetate;hexa-2,4-dienoic acid
CID 173416974
ethyl 4-chloro-2-propan-2-ylpent-4-enoate
CID 13370940

Frequently Asked Questions

What is the IUPAC name of ethyl (Z,4E)-4-(1-chloroethylidene)-2-[1-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylethyl]hept-5-enoate?
The IUPAC name of ethyl (Z,4E)-4-(1-chloroethylidene)-2-[1-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylethyl]hept-5-enoate (CID 166109094) is ethyl (Z,4E)-4-(1-chloroethylidene)-2-[1-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylethyl]hept-5-enoate.
What is the SMILES notation for ethyl (Z,4E)-4-(1-chloroethylidene)-2-[1-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylethyl]hept-5-enoate?
The canonical SMILES for ethyl (Z,4E)-4-(1-chloroethylidene)-2-[1-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylethyl]hept-5-enoate is C/C=C\C=C(/C)SC(C)C(CC(/C=C\C)=C(/C)Cl)C(=O)OCC.
What is the InChIKey of ethyl (Z,4E)-4-(1-chloroethylidene)-2-[1-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylethyl]hept-5-enoate?
The InChIKey is CPPVHUMPBPXQRI-XENDKWNOSA-N. The full InChI is InChI=1S/C19H29ClO2S/c1-7-10-12-14(4)23-16(6)18(19(21)22-9-3)13-17(11-8-2)15(5)20/h7-8,10-12,16,18H,9,13H2,1-6H3/b10-7-,11-8-,14-12+,17-15-.
What are the key properties of ethyl (Z,4E)-4-(1-chloroethylidene)-2-[1-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylethyl]hept-5-enoate?
ethyl (Z,4E)-4-(1-chloroethylidene)-2-[1-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylethyl]hept-5-enoate has a molecular weight of 356.96 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,4E)-4-(1-chloroethylidene)-2-[1-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylethyl]hept-5-enoate is sourced from PubChem (CID 166109094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).