1-O-(8-chlorooctyl) 4-O-pent-4-enyl butanedioate

C17H29ClO4 — CID 91694478

IUPAC1-O-(8-chlorooctyl) 4-O-pent-4-enyl butanedioate
SMILESC=CCCCOC(=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/h2H,1,3-15H2
InChIKeyOAPJSLDFBCKHJO-UHFFFAOYSA-N
MW332.87 g/mol
LogP4.40
Rot. Bonds15

About 1-O-(8-chlorooctyl) 4-O-pent-4-enyl butanedioate

1-O-(8-chlorooctyl) 4-O-pent-4-enyl butanedioate (PubChem CID 91694478) has the molecular formula C17H29ClO4 and a molecular weight of 332.87 g/mol. Its IUPAC name is 1-O-(8-chlorooctyl) 4-O-pent-4-enyl butanedioate.

Molecular Properties

Compound Name1-O-(8-chlorooctyl) 4-O-pent-4-enyl butanedioate
PubChem CID91694478
Molecular FormulaC17H29ClO4
Molecular Weight332.87 g/mol
Exact Mass332.18
IUPAC Name1-O-(8-chlorooctyl) 4-O-pent-4-enyl butanedioate
SMILESC=CCCCOC(=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/h2H,1,3-15H2
InChIKeyOAPJSLDFBCKHJO-UHFFFAOYSA-N
XLogP4.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
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

Succinic acid, di(dec-9-en-1-yl) ester
CID 15256502
Succinic acid, 8-chlorooctyl but-3-en-1-yl ester
CID 91692636
Succinic acid, 8-chlorooctyl 3-methylbut-3-en-1-yl ester
CID 91694480
Succinic acid, octyl pent-4-enyl ester
CID 91694540
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, 2,2-dichloroethyl dec-9-en-1-yl ester
CID 91701509
Succinic acid, 8-chlorooctyl cis-pent-2-en-1-yl ester
CID 91701780
Succinic acid, 8-chlorooctyl pent-4-en-2-yl ester
CID 91701794
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

Frequently Asked Questions

What is the IUPAC name of 1-O-(8-chlorooctyl) 4-O-pent-4-enyl butanedioate?
The IUPAC name of 1-O-(8-chlorooctyl) 4-O-pent-4-enyl butanedioate (CID 91694478) is 1-O-(8-chlorooctyl) 4-O-pent-4-enyl butanedioate.
What is the SMILES notation for 1-O-(8-chlorooctyl) 4-O-pent-4-enyl butanedioate?
The canonical SMILES for 1-O-(8-chlorooctyl) 4-O-pent-4-enyl butanedioate is C=CCCCOC(=O)CCC(=O)OCCCCCCCCCl.
What is the InChIKey of 1-O-(8-chlorooctyl) 4-O-pent-4-enyl butanedioate?
The InChIKey is OAPJSLDFBCKHJO-UHFFFAOYSA-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/h2H,1,3-15H2.
What are the key properties of 1-O-(8-chlorooctyl) 4-O-pent-4-enyl butanedioate?
1-O-(8-chlorooctyl) 4-O-pent-4-enyl butanedioate has a molecular weight of 332.87 g/mol, XLogP of 4.40, 15 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-pent-4-enyl butanedioate is sourced from PubChem (CID 91694478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).