1-O-(8-chlorooctyl) 5-O-(cyclohex-3-en-1-ylmethyl) pentanedioate

C20H33ClO4 — CID 91700475

IUPAC1-O-(8-chlorooctyl) 5-O-(cyclohex-3-en-1-ylmethyl) pentanedioate
SMILESO=C(CCCC(=O)OCC1CC=CCC1)OCCCCCCCCCl
InChIInChI=1S/C20H33ClO4/c21-15-8-3-1-2-4-9-16-24-19(22)13-10-14-20(23)25-17-18-11-6-5-7-12-18/h5-6,18H,1-4,7-17H2
InChIKeyUUJAQSUDWFRZOV-UHFFFAOYSA-N
MW372.93 g/mol
LogP5.18
Rot. Bonds14

About 1-O-(8-chlorooctyl) 5-O-(cyclohex-3-en-1-ylmethyl) pentanedioate

1-O-(8-chlorooctyl) 5-O-(cyclohex-3-en-1-ylmethyl) pentanedioate (PubChem CID 91700475) has the molecular formula C20H33ClO4 and a molecular weight of 372.93 g/mol. Its IUPAC name is 1-O-(8-chlorooctyl) 5-O-(cyclohex-3-en-1-ylmethyl) pentanedioate.

Molecular Properties

Compound Name1-O-(8-chlorooctyl) 5-O-(cyclohex-3-en-1-ylmethyl) pentanedioate
PubChem CID91700475
Molecular FormulaC20H33ClO4
Molecular Weight372.93 g/mol
Exact Mass372.21
IUPAC Name1-O-(8-chlorooctyl) 5-O-(cyclohex-3-en-1-ylmethyl) pentanedioate
SMILESO=C(CCCC(=O)OCC1CC=CCC1)OCCCCCCCCCl
InChIInChI=1S/C20H33ClO4/c21-15-8-3-1-2-4-9-16-24-19(22)13-10-14-20(23)25-17-18-11-6-5-7-12-18/h5-6,18H,1-4,7-17H2
InChIKeyUUJAQSUDWFRZOV-UHFFFAOYSA-N
XLogP5.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.93
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

Glutaric acid, hex-4-en-1-yl 8-chlorooctyl ester
CID 91697942
Glutaric acid, (cyclohex-3-enyl)methyl dec-2-yl ester
CID 91700474
Glutaric acid, 10-chlorodecyl dec-9-enyl ester
CID 91705669
Glutaric acid, cyclohexylmethyl dec-4-enyl ester
CID 91694414
Glutaric acid, 8-chlorooctyl dec-4-enyl ester
CID 91694557
Glutaric acid, 8-chlorooctyl dec-9-enyl ester
CID 91705659
Glutaric acid, hex-5-en-1-yl 8-chlorooctyl ester
CID 91705667
Dioctyl cyclohex-4-ene-1,3-dicarboxylate
CID 140275523
Dinonyl cyclohex-4-ene-1,3-dicarboxylate
CID 153327572

Frequently Asked Questions

What is the IUPAC name of 1-O-(8-chlorooctyl) 5-O-(cyclohex-3-en-1-ylmethyl) pentanedioate?
The IUPAC name of 1-O-(8-chlorooctyl) 5-O-(cyclohex-3-en-1-ylmethyl) pentanedioate (CID 91700475) is 1-O-(8-chlorooctyl) 5-O-(cyclohex-3-en-1-ylmethyl) pentanedioate.
What is the SMILES notation for 1-O-(8-chlorooctyl) 5-O-(cyclohex-3-en-1-ylmethyl) pentanedioate?
The canonical SMILES for 1-O-(8-chlorooctyl) 5-O-(cyclohex-3-en-1-ylmethyl) pentanedioate is O=C(CCCC(=O)OCC1CC=CCC1)OCCCCCCCCCl.
What is the InChIKey of 1-O-(8-chlorooctyl) 5-O-(cyclohex-3-en-1-ylmethyl) pentanedioate?
The InChIKey is UUJAQSUDWFRZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33ClO4/c21-15-8-3-1-2-4-9-16-24-19(22)13-10-14-20(23)25-17-18-11-6-5-7-12-18/h5-6,18H,1-4,7-17H2.
What are the key properties of 1-O-(8-chlorooctyl) 5-O-(cyclohex-3-en-1-ylmethyl) pentanedioate?
1-O-(8-chlorooctyl) 5-O-(cyclohex-3-en-1-ylmethyl) pentanedioate has a molecular weight of 372.93 g/mol, XLogP of 5.18, 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) 5-O-(cyclohex-3-en-1-ylmethyl) pentanedioate is sourced from PubChem (CID 91700475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).