1-O-(10-chlorodecyl) 4-O-(3-methylbut-2-enyl) butanedioate

C19H33ClO4 — CID 91698621

IUPAC1-O-(10-chlorodecyl) 4-O-(3-methylbut-2-enyl) butanedioate
SMILESCC(C)=CCOC(=O)CCC(=O)OCCCCCCCCCCCl
InChIInChI=1S/C19H33ClO4/c1-17(2)13-16-24-19(22)12-11-18(21)23-15-10-8-6-4-3-5-7-9-14-20/h13H,3-12,14-16H2,1-2H3
InChIKeyPYXGQSLDEVUUDE-UHFFFAOYSA-N
MW360.92 g/mol
LogP5.18
Rot. Bonds15

About 1-O-(10-chlorodecyl) 4-O-(3-methylbut-2-enyl) butanedioate

1-O-(10-chlorodecyl) 4-O-(3-methylbut-2-enyl) butanedioate (PubChem CID 91698621) has the molecular formula C19H33ClO4 and a molecular weight of 360.92 g/mol. Its IUPAC name is 1-O-(10-chlorodecyl) 4-O-(3-methylbut-2-enyl) butanedioate.

Molecular Properties

Compound Name1-O-(10-chlorodecyl) 4-O-(3-methylbut-2-enyl) butanedioate
PubChem CID91698621
Molecular FormulaC19H33ClO4
Molecular Weight360.92 g/mol
Exact Mass360.21
IUPAC Name1-O-(10-chlorodecyl) 4-O-(3-methylbut-2-enyl) butanedioate
SMILESCC(C)=CCOC(=O)CCC(=O)OCCCCCCCCCCCl
InChIInChI=1S/C19H33ClO4/c1-17(2)13-16-24-19(22)12-11-18(21)23-15-10-8-6-4-3-5-7-9-14-20/h13H,3-12,14-16H2,1-2H3
InChIKeyPYXGQSLDEVUUDE-UHFFFAOYSA-N
XLogP5.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.92
LogP ≤ 55.18
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, 3-methylbut-2-en-1-yl 2-decyl ester
CID 91694818
Succinic acid, 8-chlorooctyl cis-pent-2-en-1-yl ester
CID 91701780
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, 3-methylbut-2-en-1-yl 10-chlorodecyl ester
CID 91706452
Glutaric acid, 3-methylbut-2-en-1-yl 8-chlorooctyl ester
CID 91706455
[(E)-4-chloro-3-methylbut-2-enyl] hexadecanoate
CID 19933558
(4-Chloro-3-methylbut-2-enyl) hexadecanoate
CID 54260574

Frequently Asked Questions

What is the IUPAC name of 1-O-(10-chlorodecyl) 4-O-(3-methylbut-2-enyl) butanedioate?
The IUPAC name of 1-O-(10-chlorodecyl) 4-O-(3-methylbut-2-enyl) butanedioate (CID 91698621) is 1-O-(10-chlorodecyl) 4-O-(3-methylbut-2-enyl) butanedioate.
What is the SMILES notation for 1-O-(10-chlorodecyl) 4-O-(3-methylbut-2-enyl) butanedioate?
The canonical SMILES for 1-O-(10-chlorodecyl) 4-O-(3-methylbut-2-enyl) butanedioate is CC(C)=CCOC(=O)CCC(=O)OCCCCCCCCCCCl.
What is the InChIKey of 1-O-(10-chlorodecyl) 4-O-(3-methylbut-2-enyl) butanedioate?
The InChIKey is PYXGQSLDEVUUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33ClO4/c1-17(2)13-16-24-19(22)12-11-18(21)23-15-10-8-6-4-3-5-7-9-14-20/h13H,3-12,14-16H2,1-2H3.
What are the key properties of 1-O-(10-chlorodecyl) 4-O-(3-methylbut-2-enyl) butanedioate?
1-O-(10-chlorodecyl) 4-O-(3-methylbut-2-enyl) butanedioate has a molecular weight of 360.92 g/mol, XLogP of 5.18, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(10-chlorodecyl) 4-O-(3-methylbut-2-enyl) butanedioate is sourced from PubChem (CID 91698621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).