5-O-but-3-en-2-yl 1-O-(8-chlorooctyl) pentanedioate

C17H29ClO4 — CID 91705685

IUPAC5-O-but-3-en-2-yl 1-O-(8-chlorooctyl) pentanedioate
SMILESC=CC(C)OC(=O)CCCC(=O)OCCCCCCCCCl
InChIInChI=1S/C17H29ClO4/c1-3-15(2)22-17(20)12-10-11-16(19)21-14-9-7-5-4-6-8-13-18/h3,15H,1,4-14H2,2H3
InChIKeyYQLZRXWPQLLFFA-UHFFFAOYSA-N
MW332.87 g/mol
LogP4.40
Rot. Bonds14

About 5-O-but-3-en-2-yl 1-O-(8-chlorooctyl) pentanedioate

5-O-but-3-en-2-yl 1-O-(8-chlorooctyl) pentanedioate (PubChem CID 91705685) has the molecular formula C17H29ClO4 and a molecular weight of 332.87 g/mol. Its IUPAC name is 5-O-but-3-en-2-yl 1-O-(8-chlorooctyl) pentanedioate.

Molecular Properties

Compound Name5-O-but-3-en-2-yl 1-O-(8-chlorooctyl) pentanedioate
PubChem CID91705685
Molecular FormulaC17H29ClO4
Molecular Weight332.87 g/mol
Exact Mass332.18
IUPAC Name5-O-but-3-en-2-yl 1-O-(8-chlorooctyl) pentanedioate
SMILESC=CC(C)OC(=O)CCCC(=O)OCCCCCCCCCl
InChIInChI=1S/C17H29ClO4/c1-3-15(2)22-17(20)12-10-11-16(19)21-14-9-7-5-4-6-8-13-18/h3,15H,1,4-14H2,2H3
InChIKeyYQLZRXWPQLLFFA-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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Related Compounds

Glutaric acid, dodec-2-en-1-yl 10-chlorodecyl ester
CID 91705618
Glutaric acid, but-3-en-2-yl hept-2-yl ester
CID 91705628
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 dec-2-yl ester
CID 91705709
Glutaric acid, oct-1-en-3-yl 8-chlorooctyl ester
CID 91706430
Glutaric acid, 3-methylbut-2-en-1-yl 8-chlorooctyl ester
CID 91706455
Glutaric acid, pent-2-en-1-yl 8-chlorooctyl ester
CID 91706461
Glutaric acid, hexa-1,5-dien-3-yl 8-chlorooctyl ester
CID 91706697
Glutaric acid, hex-2-en-1-yl 8-chlorooctyl ester
CID 91707104
Glutaric acid, oct-1-en-3-yl dec-2-yl ester
CID 91707257

Frequently Asked Questions

What is the IUPAC name of 5-O-but-3-en-2-yl 1-O-(8-chlorooctyl) pentanedioate?
The IUPAC name of 5-O-but-3-en-2-yl 1-O-(8-chlorooctyl) pentanedioate (CID 91705685) is 5-O-but-3-en-2-yl 1-O-(8-chlorooctyl) pentanedioate.
What is the SMILES notation for 5-O-but-3-en-2-yl 1-O-(8-chlorooctyl) pentanedioate?
The canonical SMILES for 5-O-but-3-en-2-yl 1-O-(8-chlorooctyl) pentanedioate is C=CC(C)OC(=O)CCCC(=O)OCCCCCCCCCl.
What is the InChIKey of 5-O-but-3-en-2-yl 1-O-(8-chlorooctyl) pentanedioate?
The InChIKey is YQLZRXWPQLLFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClO4/c1-3-15(2)22-17(20)12-10-11-16(19)21-14-9-7-5-4-6-8-13-18/h3,15H,1,4-14H2,2H3.
What are the key properties of 5-O-but-3-en-2-yl 1-O-(8-chlorooctyl) pentanedioate?
5-O-but-3-en-2-yl 1-O-(8-chlorooctyl) pentanedioate 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 5-O-but-3-en-2-yl 1-O-(8-chlorooctyl) pentanedioate is sourced from PubChem (CID 91705685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).