1-O-(8-chlorooctyl) 4-O-(3-methylbut-3-enyl) butanedioate

C17H29ClO4 — CID 91694480

IUPAC1-O-(8-chlorooctyl) 4-O-(3-methylbut-3-enyl) butanedioate
SMILESC=C(C)CCOC(=O)CCC(=O)OCCCCCCCCCl
InChIInChI=1S/C17H29ClO4/c1-15(2)11-14-22-17(20)10-9-16(19)21-13-8-6-4-3-5-7-12-18/h1,3-14H2,2H3
InChIKeyFCOVUAUGPFVYFC-UHFFFAOYSA-N
MW332.87 g/mol
LogP4.40
Rot. Bonds14

About 1-O-(8-chlorooctyl) 4-O-(3-methylbut-3-enyl) butanedioate

1-O-(8-chlorooctyl) 4-O-(3-methylbut-3-enyl) butanedioate (PubChem CID 91694480) has the molecular formula C17H29ClO4 and a molecular weight of 332.87 g/mol. Its IUPAC name is 1-O-(8-chlorooctyl) 4-O-(3-methylbut-3-enyl) butanedioate.

Molecular Properties

Compound Name1-O-(8-chlorooctyl) 4-O-(3-methylbut-3-enyl) butanedioate
PubChem CID91694480
Molecular FormulaC17H29ClO4
Molecular Weight332.87 g/mol
Exact Mass332.18
IUPAC Name1-O-(8-chlorooctyl) 4-O-(3-methylbut-3-enyl) butanedioate
SMILESC=C(C)CCOC(=O)CCC(=O)OCCCCCCCCCl
InChIInChI=1S/C17H29ClO4/c1-15(2)11-14-22-17(20)10-9-16(19)21-13-8-6-4-3-5-7-12-18/h1,3-14H2,2H3
InChIKeyFCOVUAUGPFVYFC-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1-O-(8-chlorooctyl) 4-O-(3-methylbut-3-enyl) butanedioate?
The IUPAC name of 1-O-(8-chlorooctyl) 4-O-(3-methylbut-3-enyl) butanedioate (CID 91694480) is 1-O-(8-chlorooctyl) 4-O-(3-methylbut-3-enyl) butanedioate.
What is the SMILES notation for 1-O-(8-chlorooctyl) 4-O-(3-methylbut-3-enyl) butanedioate?
The canonical SMILES for 1-O-(8-chlorooctyl) 4-O-(3-methylbut-3-enyl) butanedioate is C=C(C)CCOC(=O)CCC(=O)OCCCCCCCCCl.
What is the InChIKey of 1-O-(8-chlorooctyl) 4-O-(3-methylbut-3-enyl) butanedioate?
The InChIKey is FCOVUAUGPFVYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClO4/c1-15(2)11-14-22-17(20)10-9-16(19)21-13-8-6-4-3-5-7-12-18/h1,3-14H2,2H3.
What are the key properties of 1-O-(8-chlorooctyl) 4-O-(3-methylbut-3-enyl) butanedioate?
1-O-(8-chlorooctyl) 4-O-(3-methylbut-3-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-(3-methylbut-3-enyl) butanedioate is sourced from PubChem (CID 91694480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).