4-O-(cyclohex-3-en-1-ylmethyl) 1-O-dodecyl (E)-but-2-enedioate

C23H38O4 — CID 91700434

IUPAC4-O-(cyclohex-3-en-1-ylmethyl) 1-O-dodecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCC1CC=CCC1
InChIInChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-14-19-26-22(24)17-18-23(25)27-20-21-15-12-11-13-16-21/h11-12,17-18,21H,2-10,13-16,19-20H2,1H3/b18-17+
InChIKeyUTRVNQFQVSETIB-ISLYRVAYSA-N
MW378.55 g/mol
LogP5.91
Rot. Bonds15

About 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-dodecyl (E)-but-2-enedioate

4-O-(cyclohex-3-en-1-ylmethyl) 1-O-dodecyl (E)-but-2-enedioate (PubChem CID 91700434) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-dodecyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(cyclohex-3-en-1-ylmethyl) 1-O-dodecyl (E)-but-2-enedioate
PubChem CID91700434
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name4-O-(cyclohex-3-en-1-ylmethyl) 1-O-dodecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCC1CC=CCC1
InChIInChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-14-19-26-22(24)17-18-23(25)27-20-21-15-12-11-13-16-21/h11-12,17-18,21H,2-10,13-16,19-20H2,1H3/b18-17+
InChIKeyUTRVNQFQVSETIB-ISLYRVAYSA-N
XLogP5.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.91
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-dodecyl (E)-but-2-enedioate with MolForge

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Related Compounds

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n-Propyl (2E,4E)-11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate
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CID 13376403

Frequently Asked Questions

What is the IUPAC name of 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-dodecyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-dodecyl (E)-but-2-enedioate (CID 91700434) is 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-dodecyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-dodecyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-dodecyl (E)-but-2-enedioate is CCCCCCCCCCCCOC(=O)/C=C/C(=O)OCC1CC=CCC1.
What is the InChIKey of 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-dodecyl (E)-but-2-enedioate?
The InChIKey is UTRVNQFQVSETIB-ISLYRVAYSA-N. The full InChI is InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-14-19-26-22(24)17-18-23(25)27-20-21-15-12-11-13-16-21/h11-12,17-18,21H,2-10,13-16,19-20H2,1H3/b18-17+.
What are the key properties of 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-dodecyl (E)-but-2-enedioate?
4-O-(cyclohex-3-en-1-ylmethyl) 1-O-dodecyl (E)-but-2-enedioate has a molecular weight of 378.55 g/mol, XLogP of 5.91, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-dodecyl (E)-but-2-enedioate is sourced from PubChem (CID 91700434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).