1-O-(8-chlorooctyl) 5-O-hexa-1,5-dien-3-yl pentanedioate

C19H31ClO4 — CID 91706697

IUPAC1-O-(8-chlorooctyl) 5-O-hexa-1,5-dien-3-yl pentanedioate
SMILESC=CCC(C=C)OC(=O)CCCC(=O)OCCCCCCCCCl
InChIInChI=1S/C19H31ClO4/c1-3-12-17(4-2)24-19(22)14-11-13-18(21)23-16-10-8-6-5-7-9-15-20/h3-4,17H,1-2,5-16H2
InChIKeyABMMHYFPVKRFIQ-UHFFFAOYSA-N
MW358.91 g/mol
LogP4.95
Rot. Bonds16

About 1-O-(8-chlorooctyl) 5-O-hexa-1,5-dien-3-yl pentanedioate

1-O-(8-chlorooctyl) 5-O-hexa-1,5-dien-3-yl pentanedioate (PubChem CID 91706697) has the molecular formula C19H31ClO4 and a molecular weight of 358.91 g/mol. Its IUPAC name is 1-O-(8-chlorooctyl) 5-O-hexa-1,5-dien-3-yl pentanedioate.

Molecular Properties

Compound Name1-O-(8-chlorooctyl) 5-O-hexa-1,5-dien-3-yl pentanedioate
PubChem CID91706697
Molecular FormulaC19H31ClO4
Molecular Weight358.91 g/mol
Exact Mass358.19
IUPAC Name1-O-(8-chlorooctyl) 5-O-hexa-1,5-dien-3-yl pentanedioate
SMILESC=CCC(C=C)OC(=O)CCCC(=O)OCCCCCCCCCl
InChIInChI=1S/C19H31ClO4/c1-3-12-17(4-2)24-19(22)14-11-13-18(21)23-16-10-8-6-5-7-9-15-20/h3-4,17H,1-2,5-16H2
InChIKeyABMMHYFPVKRFIQ-UHFFFAOYSA-N
XLogP4.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.91
LogP ≤ 54.95
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, dodec-2-en-1-yl 10-chlorodecyl ester
CID 91705618
Glutaric acid, 8-chlorooctyl but-3-en-1-yl ester
CID 91705631
Glutaric acid, dodec-2-en-1-yl 8-chlorooctyl ester
CID 91705655
Glutaric acid, 10-chlorodecyl dec-9-enyl ester
CID 91705669
Glutaric acid, but-3-en-2-yl 8-chlorooctyl ester
CID 91705685
Glutaric acid, oct-1-en-3-yl 8-chlorooctyl ester
CID 91706430
Glutaric acid, pent-2-en-1-yl 8-chlorooctyl ester
CID 91706461
Glutaric acid, hexa-1,5-dien-3-yl dec-2-yl ester
CID 91706683
Glutaric acid, hex-2-en-1-yl 8-chlorooctyl ester
CID 91707104
Glutaric acid, 8-chlorooctyl dec-9-enyl ester
CID 91705659
Glutaric acid, hex-5-en-1-yl 8-chlorooctyl ester
CID 91705667
Glutaric acid, 8-chlorooctyl but-2-en-1-yl ester
CID 91705702

Frequently Asked Questions

What is the IUPAC name of 1-O-(8-chlorooctyl) 5-O-hexa-1,5-dien-3-yl pentanedioate?
The IUPAC name of 1-O-(8-chlorooctyl) 5-O-hexa-1,5-dien-3-yl pentanedioate (CID 91706697) is 1-O-(8-chlorooctyl) 5-O-hexa-1,5-dien-3-yl pentanedioate.
What is the SMILES notation for 1-O-(8-chlorooctyl) 5-O-hexa-1,5-dien-3-yl pentanedioate?
The canonical SMILES for 1-O-(8-chlorooctyl) 5-O-hexa-1,5-dien-3-yl pentanedioate is C=CCC(C=C)OC(=O)CCCC(=O)OCCCCCCCCCl.
What is the InChIKey of 1-O-(8-chlorooctyl) 5-O-hexa-1,5-dien-3-yl pentanedioate?
The InChIKey is ABMMHYFPVKRFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClO4/c1-3-12-17(4-2)24-19(22)14-11-13-18(21)23-16-10-8-6-5-7-9-15-20/h3-4,17H,1-2,5-16H2.
What are the key properties of 1-O-(8-chlorooctyl) 5-O-hexa-1,5-dien-3-yl pentanedioate?
1-O-(8-chlorooctyl) 5-O-hexa-1,5-dien-3-yl pentanedioate has a molecular weight of 358.91 g/mol, XLogP of 4.95, 16 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-hexa-1,5-dien-3-yl pentanedioate is sourced from PubChem (CID 91706697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).