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

C16H27ClO4 — CID 91692636

IUPAC4-O-but-3-enyl 1-O-(8-chlorooctyl) butanedioate
SMILESC=CCCOC(=O)CCC(=O)OCCCCCCCCCl
InChIInChI=1S/C16H27ClO4/c1-2-3-13-20-15(18)10-11-16(19)21-14-9-7-5-4-6-8-12-17/h2H,1,3-14H2
InChIKeyCIQCGKQMTIDLMP-UHFFFAOYSA-N
MW318.84 g/mol
LogP4.01
Rot. Bonds14

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

4-O-but-3-enyl 1-O-(8-chlorooctyl) butanedioate (PubChem CID 91692636) has the molecular formula C16H27ClO4 and a molecular weight of 318.84 g/mol. Its IUPAC name is 4-O-but-3-enyl 1-O-(8-chlorooctyl) butanedioate.

Molecular Properties

Compound Name4-O-but-3-enyl 1-O-(8-chlorooctyl) butanedioate
PubChem CID91692636
Molecular FormulaC16H27ClO4
Molecular Weight318.84 g/mol
Exact Mass318.16
IUPAC Name4-O-but-3-enyl 1-O-(8-chlorooctyl) butanedioate
SMILESC=CCCOC(=O)CCC(=O)OCCCCCCCCCl
InChIInChI=1S/C16H27ClO4/c1-2-3-13-20-15(18)10-11-16(19)21-14-9-7-5-4-6-8-12-17/h2H,1,3-14H2
InChIKeyCIQCGKQMTIDLMP-UHFFFAOYSA-N
XLogP4.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.84
LogP ≤ 54.01
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, 8-chlorooctyl pent-4-en-1-yl ester
CID 91694478
Succinic acid, 8-chlorooctyl 3-methylbut-3-en-1-yl ester
CID 91694480
Succinic acid, 8-chlorooctyl dec-4-en-1-yl ester
CID 91694611
Succinic acid, 8-chlorooctyl trans-hex-3-en-1-yl ester
CID 91697831
Succinic acid, 2,2-dichloroethyl dec-9-en-1-yl ester
CID 91701509
Succinic acid, 8-chlorooctyl cis-pent-2-en-1-yl ester
CID 91701780
Succinic acid, 8-chlorooctyl pent-4-en-2-yl ester
CID 91701794
Succinic acid, 8-chlorooctyl hex-5-en-1-yl ester
CID 91701886
Glutaric acid, 8-chlorooctyl but-3-en-1-yl ester
CID 91705631
Succinic acid, 8-chlorooctyl non-3-en-1-yl ester
CID 91712179
Undec-10-enyl 4-chlorobutanoate
CID 16656319

Frequently Asked Questions

What is the IUPAC name of 4-O-but-3-enyl 1-O-(8-chlorooctyl) butanedioate?
The IUPAC name of 4-O-but-3-enyl 1-O-(8-chlorooctyl) butanedioate (CID 91692636) is 4-O-but-3-enyl 1-O-(8-chlorooctyl) butanedioate.
What is the SMILES notation for 4-O-but-3-enyl 1-O-(8-chlorooctyl) butanedioate?
The canonical SMILES for 4-O-but-3-enyl 1-O-(8-chlorooctyl) butanedioate is C=CCCOC(=O)CCC(=O)OCCCCCCCCCl.
What is the InChIKey of 4-O-but-3-enyl 1-O-(8-chlorooctyl) butanedioate?
The InChIKey is CIQCGKQMTIDLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClO4/c1-2-3-13-20-15(18)10-11-16(19)21-14-9-7-5-4-6-8-12-17/h2H,1,3-14H2.
What are the key properties of 4-O-but-3-enyl 1-O-(8-chlorooctyl) butanedioate?
4-O-but-3-enyl 1-O-(8-chlorooctyl) butanedioate has a molecular weight of 318.84 g/mol, XLogP of 4.01, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-but-3-enyl 1-O-(8-chlorooctyl) butanedioate is sourced from PubChem (CID 91692636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).