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

C26H44O4 — CID 91700436

IUPAC4-O-(cyclohex-3-en-1-ylmethyl) 1-O-pentadecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCC1CC=CCC1
InChIInChI=1S/C26H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22-29-25(27)20-21-26(28)30-23-24-18-15-14-16-19-24/h14-15,20-21,24H,2-13,16-19,22-23H2,1H3/b21-20+
InChIKeyCSHFJZKMMGHVPY-QZQOTICOSA-N
MW420.63 g/mol
LogP7.08
Rot. Bonds18

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

4-O-(cyclohex-3-en-1-ylmethyl) 1-O-pentadecyl (E)-but-2-enedioate (PubChem CID 91700436) has the molecular formula C26H44O4 and a molecular weight of 420.63 g/mol. Its IUPAC name is 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-pentadecyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(cyclohex-3-en-1-ylmethyl) 1-O-pentadecyl (E)-but-2-enedioate
PubChem CID91700436
Molecular FormulaC26H44O4
Molecular Weight420.63 g/mol
Exact Mass420.32
IUPAC Name4-O-(cyclohex-3-en-1-ylmethyl) 1-O-pentadecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCC1CC=CCC1
InChIInChI=1S/C26H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22-29-25(27)20-21-26(28)30-23-24-18-15-14-16-19-24/h14-15,20-21,24H,2-13,16-19,22-23H2,1H3/b21-20+
InChIKeyCSHFJZKMMGHVPY-QZQOTICOSA-N
XLogP7.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.63
LogP ≤ 57.08
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-pentadecyl (E)-but-2-enedioate with MolForge

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Related Compounds

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Caprylyl Eicosenoate
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10-Methylundec-2-en-4-olide
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10-Methyldodec-2-en-4-olide
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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-pentadecyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-pentadecyl (E)-but-2-enedioate (CID 91700436) is 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-pentadecyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-pentadecyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-pentadecyl (E)-but-2-enedioate is CCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCC1CC=CCC1.
What is the InChIKey of 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-pentadecyl (E)-but-2-enedioate?
The InChIKey is CSHFJZKMMGHVPY-QZQOTICOSA-N. The full InChI is InChI=1S/C26H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22-29-25(27)20-21-26(28)30-23-24-18-15-14-16-19-24/h14-15,20-21,24H,2-13,16-19,22-23H2,1H3/b21-20+.
What are the key properties of 4-O-(cyclohex-3-en-1-ylmethyl) 1-O-pentadecyl (E)-but-2-enedioate?
4-O-(cyclohex-3-en-1-ylmethyl) 1-O-pentadecyl (E)-but-2-enedioate has a molecular weight of 420.63 g/mol, XLogP of 7.08, 18 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-pentadecyl (E)-but-2-enedioate is sourced from PubChem (CID 91700436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).