1-O-(8-chlorooctyl) 4-O-[(E)-non-3-enyl] butanedioate

C21H37ClO4 — CID 91712179

IUPAC1-O-(8-chlorooctyl) 4-O-[(E)-non-3-enyl] butanedioate
SMILESCCCCC/C=C/CCOC(=O)CCC(=O)OCCCCCCCCCl
InChIInChI=1S/C21H37ClO4/c1-2-3-4-5-7-10-13-18-25-20(23)15-16-21(24)26-19-14-11-8-6-9-12-17-22/h7,10H,2-6,8-9,11-19H2,1H3/b10-7+
InChIKeySMJMRHXMSVIFLZ-JXMROGBWSA-N
MW388.98 g/mol
LogP5.96
Rot. Bonds18

About 1-O-(8-chlorooctyl) 4-O-[(E)-non-3-enyl] butanedioate

1-O-(8-chlorooctyl) 4-O-[(E)-non-3-enyl] butanedioate (PubChem CID 91712179) has the molecular formula C21H37ClO4 and a molecular weight of 388.98 g/mol. Its IUPAC name is 1-O-(8-chlorooctyl) 4-O-[(E)-non-3-enyl] butanedioate.

Molecular Properties

Compound Name1-O-(8-chlorooctyl) 4-O-[(E)-non-3-enyl] butanedioate
PubChem CID91712179
Molecular FormulaC21H37ClO4
Molecular Weight388.98 g/mol
Exact Mass388.24
IUPAC Name1-O-(8-chlorooctyl) 4-O-[(E)-non-3-enyl] butanedioate
SMILESCCCCC/C=C/CCOC(=O)CCC(=O)OCCCCCCCCCl
InChIInChI=1S/C21H37ClO4/c1-2-3-4-5-7-10-13-18-25-20(23)15-16-21(24)26-19-14-11-8-6-9-12-17-22/h7,10H,2-6,8-9,11-19H2,1H3/b10-7+
InChIKeySMJMRHXMSVIFLZ-JXMROGBWSA-N
XLogP5.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.98
LogP ≤ 55.96
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

Dioleyl succinate
CID 87257062
Succinic acid, 8-chlorooctyl but-3-en-1-yl ester
CID 91692636
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, dec-4-enyl nonyl ester
CID 91694526
Succinic acid, dec-4-enyl octyl ester
CID 91694550
Succinic acid, dec-4-enyl heptyl ester
CID 91694551
Succinic acid, dec-4-enyl undecyl ester
CID 91694600
Succinic acid, 8-chlorooctyl dec-4-en-1-yl ester
CID 91694611
Succinic acid, dec-4-enyl dodecyl ester
CID 91694614
Succinic acid, di(tetradec-11-enyl) ester
CID 91694893
Succinic acid, 8-chlorooctyl trans-hex-3-en-1-yl ester
CID 91697831

Frequently Asked Questions

What is the IUPAC name of 1-O-(8-chlorooctyl) 4-O-[(E)-non-3-enyl] butanedioate?
The IUPAC name of 1-O-(8-chlorooctyl) 4-O-[(E)-non-3-enyl] butanedioate (CID 91712179) is 1-O-(8-chlorooctyl) 4-O-[(E)-non-3-enyl] butanedioate.
What is the SMILES notation for 1-O-(8-chlorooctyl) 4-O-[(E)-non-3-enyl] butanedioate?
The canonical SMILES for 1-O-(8-chlorooctyl) 4-O-[(E)-non-3-enyl] butanedioate is CCCCC/C=C/CCOC(=O)CCC(=O)OCCCCCCCCCl.
What is the InChIKey of 1-O-(8-chlorooctyl) 4-O-[(E)-non-3-enyl] butanedioate?
The InChIKey is SMJMRHXMSVIFLZ-JXMROGBWSA-N. The full InChI is InChI=1S/C21H37ClO4/c1-2-3-4-5-7-10-13-18-25-20(23)15-16-21(24)26-19-14-11-8-6-9-12-17-22/h7,10H,2-6,8-9,11-19H2,1H3/b10-7+.
What are the key properties of 1-O-(8-chlorooctyl) 4-O-[(E)-non-3-enyl] butanedioate?
1-O-(8-chlorooctyl) 4-O-[(E)-non-3-enyl] butanedioate has a molecular weight of 388.98 g/mol, XLogP of 5.96, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(8-chlorooctyl) 4-O-[(E)-non-3-enyl] butanedioate is sourced from PubChem (CID 91712179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).