1-O-(8-chlorooctyl) 4-O-[(Z)-pent-2-enyl] butanedioate

C17H29ClO4 — CID 91701780

IUPAC1-O-(8-chlorooctyl) 4-O-[(Z)-pent-2-enyl] butanedioate
SMILESCC/C=C\COC(=O)CCC(=O)OCCCCCCCCCl
InChIInChI=1S/C17H29ClO4/c1-2-3-9-14-21-16(19)11-12-17(20)22-15-10-7-5-4-6-8-13-18/h3,9H,2,4-8,10-15H2,1H3/b9-3-
InChIKeyZUWRYWKMLHSIMS-OQFOIZHKSA-N
MW332.87 g/mol
LogP4.40
Rot. Bonds14

About 1-O-(8-chlorooctyl) 4-O-[(Z)-pent-2-enyl] butanedioate

1-O-(8-chlorooctyl) 4-O-[(Z)-pent-2-enyl] butanedioate (PubChem CID 91701780) has the molecular formula C17H29ClO4 and a molecular weight of 332.87 g/mol. Its IUPAC name is 1-O-(8-chlorooctyl) 4-O-[(Z)-pent-2-enyl] butanedioate.

Molecular Properties

Compound Name1-O-(8-chlorooctyl) 4-O-[(Z)-pent-2-enyl] butanedioate
PubChem CID91701780
Molecular FormulaC17H29ClO4
Molecular Weight332.87 g/mol
Exact Mass332.18
IUPAC Name1-O-(8-chlorooctyl) 4-O-[(Z)-pent-2-enyl] butanedioate
SMILESCC/C=C\COC(=O)CCC(=O)OCCCCCCCCCl
InChIInChI=1S/C17H29ClO4/c1-2-3-9-14-21-16(19)11-12-17(20)22-15-10-7-5-4-6-8-13-18/h3,9H,2,4-8,10-15H2,1H3/b9-3-
InChIKeyZUWRYWKMLHSIMS-OQFOIZHKSA-N
XLogP4.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.87
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-Chlorovaleric acid, undec-2-enyl ester
CID 5353034
Succinic acid, 8-chlorooctyl but-3-en-1-yl ester
CID 91692636
Succinic acid, 8-chlorooctyl pent-4-en-1-yl ester
CID 91694478
Succinic acid, 8-chlorooctyl dec-4-en-1-yl ester
CID 91694611
Succinic acid, 8-chlorooctyl trans-hex-3-en-1-yl ester
CID 91697831
Succinic acid, 3-methylbut-2-en-1-yl 10-chlorodecyl ester
CID 91698621
Succinic acid, 8-chlorooctyl hex-5-en-1-yl ester
CID 91701886
Succinic acid, 8-chlorooctyl cis-hex-2-en-1-yl ester
CID 91701887
Succinic acid, dodec-2-en-1-yl 10-chlorodecyl ester
CID 91702125
Glutaric acid, dodec-2-en-1-yl 10-chlorodecyl ester
CID 91705618
Glutaric acid, dodec-2-en-1-yl 8-chlorooctyl ester
CID 91705655
Glutaric acid, pent-2-en-1-yl 8-chlorooctyl ester
CID 91706461

Frequently Asked Questions

What is the IUPAC name of 1-O-(8-chlorooctyl) 4-O-[(Z)-pent-2-enyl] butanedioate?
The IUPAC name of 1-O-(8-chlorooctyl) 4-O-[(Z)-pent-2-enyl] butanedioate (CID 91701780) is 1-O-(8-chlorooctyl) 4-O-[(Z)-pent-2-enyl] butanedioate.
What is the SMILES notation for 1-O-(8-chlorooctyl) 4-O-[(Z)-pent-2-enyl] butanedioate?
The canonical SMILES for 1-O-(8-chlorooctyl) 4-O-[(Z)-pent-2-enyl] butanedioate is CC/C=C\COC(=O)CCC(=O)OCCCCCCCCCl.
What is the InChIKey of 1-O-(8-chlorooctyl) 4-O-[(Z)-pent-2-enyl] butanedioate?
The InChIKey is ZUWRYWKMLHSIMS-OQFOIZHKSA-N. The full InChI is InChI=1S/C17H29ClO4/c1-2-3-9-14-21-16(19)11-12-17(20)22-15-10-7-5-4-6-8-13-18/h3,9H,2,4-8,10-15H2,1H3/b9-3-.
What are the key properties of 1-O-(8-chlorooctyl) 4-O-[(Z)-pent-2-enyl] butanedioate?
1-O-(8-chlorooctyl) 4-O-[(Z)-pent-2-enyl] butanedioate has a molecular weight of 332.87 g/mol, XLogP of 4.40, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(8-chlorooctyl) 4-O-[(Z)-pent-2-enyl] butanedioate is sourced from PubChem (CID 91701780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).