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

C21H34O4 — CID 91700432

IUPAC4-O-(cyclohex-3-en-1-ylmethyl) 1-O-decyl (E)-but-2-enedioate
SMILESCCCCCCCCCCOC(=O)/C=C/C(=O)OCC1CC=CCC1
InChIInChI=1S/C21H34O4/c1-2-3-4-5-6-7-8-12-17-24-20(22)15-16-21(23)25-18-19-13-10-9-11-14-19/h9-10,15-16,19H,2-8,11-14,17-18H2,1H3/b16-15+
InChIKeyGVCUUFBCXMBXIF-FOCLMDBBSA-N
MW350.50 g/mol
LogP5.13
Rot. Bonds13

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

4-O-(cyclohex-3-en-1-ylmethyl) 1-O-decyl (E)-but-2-enedioate (PubChem CID 91700432) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-decyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(cyclohex-3-en-1-ylmethyl) 1-O-decyl (E)-but-2-enedioate
PubChem CID91700432
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name4-O-(cyclohex-3-en-1-ylmethyl) 1-O-decyl (E)-but-2-enedioate
SMILESCCCCCCCCCCOC(=O)/C=C/C(=O)OCC1CC=CCC1
InChIInChI=1S/C21H34O4/c1-2-3-4-5-6-7-8-12-17-24-20(22)15-16-21(23)25-18-19-13-10-9-11-14-19/h9-10,15-16,19H,2-8,11-14,17-18H2,1H3/b16-15+
InChIKeyGVCUUFBCXMBXIF-FOCLMDBBSA-N
XLogP5.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.13
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'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-decyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-decyl (E)-but-2-enedioate (CID 91700432) is 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-decyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-decyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-decyl (E)-but-2-enedioate is CCCCCCCCCCOC(=O)/C=C/C(=O)OCC1CC=CCC1.
What is the InChIKey of 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-decyl (E)-but-2-enedioate?
The InChIKey is GVCUUFBCXMBXIF-FOCLMDBBSA-N. The full InChI is InChI=1S/C21H34O4/c1-2-3-4-5-6-7-8-12-17-24-20(22)15-16-21(23)25-18-19-13-10-9-11-14-19/h9-10,15-16,19H,2-8,11-14,17-18H2,1H3/b16-15+.
What are the key properties of 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-decyl (E)-but-2-enedioate?
4-O-(cyclohex-3-en-1-ylmethyl) 1-O-decyl (E)-but-2-enedioate has a molecular weight of 350.50 g/mol, XLogP of 5.13, 13 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-decyl (E)-but-2-enedioate is sourced from PubChem (CID 91700432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).