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

C25H42O4 — CID 91700435

IUPAC4-O-(cyclohex-3-en-1-ylmethyl) 1-O-tetradecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCC1CC=CCC1
InChIInChI=1S/C25H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-16-21-28-24(26)19-20-25(27)29-22-23-17-14-13-15-18-23/h13-14,19-20,23H,2-12,15-18,21-22H2,1H3/b20-19+
InChIKeyQXZRTENWAPVKTB-FMQUCBEESA-N
MW406.61 g/mol
LogP6.69
Rot. Bonds17

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

4-O-(cyclohex-3-en-1-ylmethyl) 1-O-tetradecyl (E)-but-2-enedioate (PubChem CID 91700435) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-tetradecyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(cyclohex-3-en-1-ylmethyl) 1-O-tetradecyl (E)-but-2-enedioate
PubChem CID91700435
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Name4-O-(cyclohex-3-en-1-ylmethyl) 1-O-tetradecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCC1CC=CCC1
InChIInChI=1S/C25H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-16-21-28-24(26)19-20-25(27)29-22-23-17-14-13-15-18-23/h13-14,19-20,23H,2-12,15-18,21-22H2,1H3/b20-19+
InChIKeyQXZRTENWAPVKTB-FMQUCBEESA-N
XLogP6.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 56.69
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-tetradecyl (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

Di-2-ethylhexyl maleate
CID 5365125
2-Ethylhexyl fumarate
CID 5370325
2-Butenoic acid, 3,7-dimethyl-6-octen-1-yl ester
CID 5365882
Caprylyl Eicosenoate
CID 76962468
10-Methylundec-2-en-4-olide
CID 21778197
10-Methyldodec-2-en-4-olide
CID 21778198
2-Propenoic acid, (9Z)-9-octadecen-1-yl ester
CID 6436391
(2S)-2-pentadecyl-2,3-dihydropyran-6-one
CID 11681105
(2S)-2-[(Z)-pentadec-8-enyl]-2,3-dihydropyran-6-one
CID 177645228
n-Propyl (2E,4E)-11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate
CID 5366628
3-methyl-2-[(3R,7R)-3,7,11-trimethyldodecyl]-2H-furan-5-one
CID 118721520
2,4-Dodecadienoic acid, 11-methoxy-3,7,11-trimethyl-, ethyl ester, (E,E)-
CID 13376403

Frequently Asked Questions

What is the IUPAC name of 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-tetradecyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-tetradecyl (E)-but-2-enedioate (CID 91700435) is 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-tetradecyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-tetradecyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-tetradecyl (E)-but-2-enedioate is CCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCC1CC=CCC1.
What is the InChIKey of 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-tetradecyl (E)-but-2-enedioate?
The InChIKey is QXZRTENWAPVKTB-FMQUCBEESA-N. The full InChI is InChI=1S/C25H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-16-21-28-24(26)19-20-25(27)29-22-23-17-14-13-15-18-23/h13-14,19-20,23H,2-12,15-18,21-22H2,1H3/b20-19+.
What are the key properties of 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-tetradecyl (E)-but-2-enedioate?
4-O-(cyclohex-3-en-1-ylmethyl) 1-O-tetradecyl (E)-but-2-enedioate has a molecular weight of 406.61 g/mol, XLogP of 6.69, 17 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-tetradecyl (E)-but-2-enedioate is sourced from PubChem (CID 91700435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).