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

C18H31ClO4 — CID 91697831

IUPAC1-O-(8-chlorooctyl) 4-O-[(E)-hex-3-enyl] butanedioate
SMILESCC/C=C/CCOC(=O)CCC(=O)OCCCCCCCCCl
InChIInChI=1S/C18H31ClO4/c1-2-3-4-10-15-22-17(20)12-13-18(21)23-16-11-8-6-5-7-9-14-19/h3-4H,2,5-16H2,1H3/b4-3+
InChIKeyGVZXVMFDMRRAML-ONEGZZNKSA-N
MW346.90 g/mol
LogP4.79
Rot. Bonds15

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

1-O-(8-chlorooctyl) 4-O-[(E)-hex-3-enyl] butanedioate (PubChem CID 91697831) has the molecular formula C18H31ClO4 and a molecular weight of 346.90 g/mol. Its IUPAC name is 1-O-(8-chlorooctyl) 4-O-[(E)-hex-3-enyl] butanedioate.

Molecular Properties

Compound Name1-O-(8-chlorooctyl) 4-O-[(E)-hex-3-enyl] butanedioate
PubChem CID91697831
Molecular FormulaC18H31ClO4
Molecular Weight346.90 g/mol
Exact Mass346.19
IUPAC Name1-O-(8-chlorooctyl) 4-O-[(E)-hex-3-enyl] butanedioate
SMILESCC/C=C/CCOC(=O)CCC(=O)OCCCCCCCCCl
InChIInChI=1S/C18H31ClO4/c1-2-3-4-10-15-22-17(20)12-13-18(21)23-16-11-8-6-5-7-9-14-19/h3-4H,2,5-16H2,1H3/b4-3+
InChIKeyGVZXVMFDMRRAML-ONEGZZNKSA-N
XLogP4.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
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, 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, 8-chlorooctyl dec-4-en-1-yl ester
CID 91694611
Succinic acid, cis-hex-3-enyl decyl ester
CID 91697883
Succinic acid, octyl trans-hex-3-enyl ester
CID 91697885
Succinic acid, decyl trans-hex-3-enyl ester
CID 91697886
Succinic acid, cis-hex-3-enyl nonyl ester
CID 91697895
Succinic acid, cis-hex-3-enyl undecyl ester
CID 91697896
Succinic acid, cis-hex-3-enyl dodecyl ester
CID 91697897
Succinic acid, cis-hex-3-enyl tridecyl ester
CID 91697898
Succinic acid, cis-hex-3-enyl tetradecyl ester
CID 91697899

Frequently Asked Questions

What is the IUPAC name of 1-O-(8-chlorooctyl) 4-O-[(E)-hex-3-enyl] butanedioate?
The IUPAC name of 1-O-(8-chlorooctyl) 4-O-[(E)-hex-3-enyl] butanedioate (CID 91697831) is 1-O-(8-chlorooctyl) 4-O-[(E)-hex-3-enyl] butanedioate.
What is the SMILES notation for 1-O-(8-chlorooctyl) 4-O-[(E)-hex-3-enyl] butanedioate?
The canonical SMILES for 1-O-(8-chlorooctyl) 4-O-[(E)-hex-3-enyl] butanedioate is CC/C=C/CCOC(=O)CCC(=O)OCCCCCCCCCl.
What is the InChIKey of 1-O-(8-chlorooctyl) 4-O-[(E)-hex-3-enyl] butanedioate?
The InChIKey is GVZXVMFDMRRAML-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H31ClO4/c1-2-3-4-10-15-22-17(20)12-13-18(21)23-16-11-8-6-5-7-9-14-19/h3-4H,2,5-16H2,1H3/b4-3+.
What are the key properties of 1-O-(8-chlorooctyl) 4-O-[(E)-hex-3-enyl] butanedioate?
1-O-(8-chlorooctyl) 4-O-[(E)-hex-3-enyl] butanedioate has a molecular weight of 346.90 g/mol, XLogP of 4.79, 15 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)-hex-3-enyl] butanedioate is sourced from PubChem (CID 91697831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).