4-O-(2-ethylhexyl) 1-O-[(E)-hex-3-enyl] butanedioate

C18H32O4 — CID 91697889

IUPAC4-O-(2-ethylhexyl) 1-O-[(E)-hex-3-enyl] butanedioate
SMILESCC/C=C/CCOC(=O)CCC(=O)OCC(CC)CCCC
InChIInChI=1S/C18H32O4/c1-4-7-9-10-14-21-17(19)12-13-18(20)22-15-16(6-3)11-8-5-2/h7,9,16H,4-6,8,10-15H2,1-3H3/b9-7+
InChIKeyATTHGIOBYLBTPW-VQHVLOKHSA-N
MW312.45 g/mol
LogP4.43
Rot. Bonds13

About 4-O-(2-ethylhexyl) 1-O-[(E)-hex-3-enyl] butanedioate

4-O-(2-ethylhexyl) 1-O-[(E)-hex-3-enyl] butanedioate (PubChem CID 91697889) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 4-O-(2-ethylhexyl) 1-O-[(E)-hex-3-enyl] butanedioate.

Molecular Properties

Compound Name4-O-(2-ethylhexyl) 1-O-[(E)-hex-3-enyl] butanedioate
PubChem CID91697889
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name4-O-(2-ethylhexyl) 1-O-[(E)-hex-3-enyl] butanedioate
SMILESCC/C=C/CCOC(=O)CCC(=O)OCC(CC)CCCC
InChIInChI=1S/C18H32O4/c1-4-7-9-10-14-21-17(19)12-13-18(20)22-15-16(6-3)11-8-5-2/h7,9,16H,4-6,8,10-15H2,1-3H3/b9-7+
InChIKeyATTHGIOBYLBTPW-VQHVLOKHSA-N
XLogP4.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-(2-ethylhexyl) 1-O-[(E)-hex-3-enyl] butanedioate?
The IUPAC name of 4-O-(2-ethylhexyl) 1-O-[(E)-hex-3-enyl] butanedioate (CID 91697889) is 4-O-(2-ethylhexyl) 1-O-[(E)-hex-3-enyl] butanedioate.
What is the SMILES notation for 4-O-(2-ethylhexyl) 1-O-[(E)-hex-3-enyl] butanedioate?
The canonical SMILES for 4-O-(2-ethylhexyl) 1-O-[(E)-hex-3-enyl] butanedioate is CC/C=C/CCOC(=O)CCC(=O)OCC(CC)CCCC.
What is the InChIKey of 4-O-(2-ethylhexyl) 1-O-[(E)-hex-3-enyl] butanedioate?
The InChIKey is ATTHGIOBYLBTPW-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H32O4/c1-4-7-9-10-14-21-17(19)12-13-18(20)22-15-16(6-3)11-8-5-2/h7,9,16H,4-6,8,10-15H2,1-3H3/b9-7+.
What are the key properties of 4-O-(2-ethylhexyl) 1-O-[(E)-hex-3-enyl] butanedioate?
4-O-(2-ethylhexyl) 1-O-[(E)-hex-3-enyl] butanedioate has a molecular weight of 312.45 g/mol, XLogP of 4.43, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-ethylhexyl) 1-O-[(E)-hex-3-enyl] butanedioate is sourced from PubChem (CID 91697889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).