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

C20H32O4 — CID 91700431

IUPAC4-O-(cyclohex-3-en-1-ylmethyl) 1-O-nonyl (E)-but-2-enedioate
SMILESCCCCCCCCCOC(=O)/C=C/C(=O)OCC1CC=CCC1
InChIInChI=1S/C20H32O4/c1-2-3-4-5-6-7-11-16-23-19(21)14-15-20(22)24-17-18-12-9-8-10-13-18/h8-9,14-15,18H,2-7,10-13,16-17H2,1H3/b15-14+
InChIKeyXFZLNAHNIANETR-CCEZHUSRSA-N
MW336.47 g/mol
LogP4.74
Rot. Bonds12

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

4-O-(cyclohex-3-en-1-ylmethyl) 1-O-nonyl (E)-but-2-enedioate (PubChem CID 91700431) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-nonyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(cyclohex-3-en-1-ylmethyl) 1-O-nonyl (E)-but-2-enedioate
PubChem CID91700431
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name4-O-(cyclohex-3-en-1-ylmethyl) 1-O-nonyl (E)-but-2-enedioate
SMILESCCCCCCCCCOC(=O)/C=C/C(=O)OCC1CC=CCC1
InChIInChI=1S/C20H32O4/c1-2-3-4-5-6-7-11-16-23-19(21)14-15-20(22)24-17-18-12-9-8-10-13-18/h8-9,14-15,18H,2-7,10-13,16-17H2,1H3/b15-14+
InChIKeyXFZLNAHNIANETR-CCEZHUSRSA-N
XLogP4.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.74
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-nonyl (E)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-(cyclopentylmethyl) 1-O-nonyl (E)-but-2-enedioate
CID 91697871
2-O-(cyclohex-3-en-1-ylmethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 91700492
4-O-(cyclohexylmethyl) 1-O-heptadecyl (E)-but-2-enedioate
CID 91700938
2-O-(cyclohex-3-en-1-ylmethyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate
CID 91700489
dioctyl but-2-enedioate
CID 18011
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
didodecyl (Z)-but-2-enedioate
CID 5354846
dihexyl (Z)-but-2-enedioate
CID 5271573
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
diundecyl (Z)-but-2-enedioate
CID 5354455
CID 87328698
CID 87328698
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424

Frequently Asked Questions

What is the IUPAC name of 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-nonyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-nonyl (E)-but-2-enedioate (CID 91700431) is 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-nonyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-nonyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-nonyl (E)-but-2-enedioate is CCCCCCCCCOC(=O)/C=C/C(=O)OCC1CC=CCC1.
What is the InChIKey of 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-nonyl (E)-but-2-enedioate?
The InChIKey is XFZLNAHNIANETR-CCEZHUSRSA-N. The full InChI is InChI=1S/C20H32O4/c1-2-3-4-5-6-7-11-16-23-19(21)14-15-20(22)24-17-18-12-9-8-10-13-18/h8-9,14-15,18H,2-7,10-13,16-17H2,1H3/b15-14+.
What are the key properties of 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-nonyl (E)-but-2-enedioate?
4-O-(cyclohex-3-en-1-ylmethyl) 1-O-nonyl (E)-but-2-enedioate has a molecular weight of 336.47 g/mol, XLogP of 4.74, 12 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-nonyl (E)-but-2-enedioate is sourced from PubChem (CID 91700431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).