1-O-(8-chlorooctyl) 5-O-(3-methylbut-2-enyl) pentanedioate

C18H31ClO4 — CID 91706455

IUPAC1-O-(8-chlorooctyl) 5-O-(3-methylbut-2-enyl) pentanedioate
SMILESCC(C)=CCOC(=O)CCCC(=O)OCCCCCCCCCl
InChIInChI=1S/C18H31ClO4/c1-16(2)12-15-23-18(21)11-9-10-17(20)22-14-8-6-4-3-5-7-13-19/h12H,3-11,13-15H2,1-2H3
InChIKeyISGAKJDTIGNMEA-UHFFFAOYSA-N
MW346.90 g/mol
LogP4.79
Rot. Bonds14

About 1-O-(8-chlorooctyl) 5-O-(3-methylbut-2-enyl) pentanedioate

1-O-(8-chlorooctyl) 5-O-(3-methylbut-2-enyl) pentanedioate (PubChem CID 91706455) has the molecular formula C18H31ClO4 and a molecular weight of 346.90 g/mol. Its IUPAC name is 1-O-(8-chlorooctyl) 5-O-(3-methylbut-2-enyl) pentanedioate.

Molecular Properties

Compound Name1-O-(8-chlorooctyl) 5-O-(3-methylbut-2-enyl) pentanedioate
PubChem CID91706455
Molecular FormulaC18H31ClO4
Molecular Weight346.90 g/mol
Exact Mass346.19
IUPAC Name1-O-(8-chlorooctyl) 5-O-(3-methylbut-2-enyl) pentanedioate
SMILESCC(C)=CCOC(=O)CCCC(=O)OCCCCCCCCCl
InChIInChI=1S/C18H31ClO4/c1-16(2)12-15-23-18(21)11-9-10-17(20)22-14-8-6-4-3-5-7-13-19/h12H,3-11,13-15H2,1-2H3
InChIKeyISGAKJDTIGNMEA-UHFFFAOYSA-N
XLogP4.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.90
LogP ≤ 54.79
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 10-chlorodecyl ester
CID 91698621
Glutaric acid, (2-methylcyclohex-1-enyl)methyl 8-chlorooctyl ester
CID 91704267
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, but-3-en-2-yl 8-chlorooctyl ester
CID 91705685
Glutaric acid, (2-chlorocyclohexyl)methyl 3-methylbut-2-en-1-yl ester
CID 91706410
Glutaric acid, heptyl 3-methylbut-2-enyl ester
CID 91706443
Glutaric acid, 3-methylbut-2-enyl octyl ester
CID 91706444
Glutaric acid, 3-methylbut-2-enyl nonyl ester
CID 91706445
Glutaric acid, decyl 3-methylbut-2-enyl ester
CID 91706446
Glutaric acid, 3-methylbut-2-enyl undecyl ester
CID 91706447
Glutaric acid, dodecyl 3-methylbut-2-enyl ester
CID 91706448

Frequently Asked Questions

What is the IUPAC name of 1-O-(8-chlorooctyl) 5-O-(3-methylbut-2-enyl) pentanedioate?
The IUPAC name of 1-O-(8-chlorooctyl) 5-O-(3-methylbut-2-enyl) pentanedioate (CID 91706455) is 1-O-(8-chlorooctyl) 5-O-(3-methylbut-2-enyl) pentanedioate.
What is the SMILES notation for 1-O-(8-chlorooctyl) 5-O-(3-methylbut-2-enyl) pentanedioate?
The canonical SMILES for 1-O-(8-chlorooctyl) 5-O-(3-methylbut-2-enyl) pentanedioate is CC(C)=CCOC(=O)CCCC(=O)OCCCCCCCCCl.
What is the InChIKey of 1-O-(8-chlorooctyl) 5-O-(3-methylbut-2-enyl) pentanedioate?
The InChIKey is ISGAKJDTIGNMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31ClO4/c1-16(2)12-15-23-18(21)11-9-10-17(20)22-14-8-6-4-3-5-7-13-19/h12H,3-11,13-15H2,1-2H3.
What are the key properties of 1-O-(8-chlorooctyl) 5-O-(3-methylbut-2-enyl) pentanedioate?
1-O-(8-chlorooctyl) 5-O-(3-methylbut-2-enyl) pentanedioate has a molecular weight of 346.90 g/mol, XLogP of 4.79, 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-(3-methylbut-2-enyl) pentanedioate is sourced from PubChem (CID 91706455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).