4-O-(cyclohexylmethyl) 1-O-heptadecyl (E)-but-2-enedioate

C28H50O4 — CID 91700938

IUPAC4-O-(cyclohexylmethyl) 1-O-heptadecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCC1CCCCC1
InChIInChI=1S/C28H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-31-27(29)22-23-28(30)32-25-26-20-17-16-18-21-26/h22-23,26H,2-21,24-25H2,1H3/b23-22+
InChIKeyCUZYRIDWIQBLSY-GHVJWSGMSA-N
MW450.70 g/mol
LogP8.08
Rot. Bonds20

About 4-O-(cyclohexylmethyl) 1-O-heptadecyl (E)-but-2-enedioate

4-O-(cyclohexylmethyl) 1-O-heptadecyl (E)-but-2-enedioate (PubChem CID 91700938) has the molecular formula C28H50O4 and a molecular weight of 450.70 g/mol. Its IUPAC name is 4-O-(cyclohexylmethyl) 1-O-heptadecyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(cyclohexylmethyl) 1-O-heptadecyl (E)-but-2-enedioate
PubChem CID91700938
Molecular FormulaC28H50O4
Molecular Weight450.70 g/mol
Exact Mass450.37
IUPAC Name4-O-(cyclohexylmethyl) 1-O-heptadecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCC1CCCCC1
InChIInChI=1S/C28H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-31-27(29)22-23-28(30)32-25-26-20-17-16-18-21-26/h22-23,26H,2-21,24-25H2,1H3/b23-22+
InChIKeyCUZYRIDWIQBLSY-GHVJWSGMSA-N
XLogP8.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.70
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-O-(cyclopentylmethyl) 1-O-nonyl (E)-but-2-enedioate
CID 91697871
4-O-[(2-chlorocyclohexyl)methyl] 1-O-hexyl (E)-but-2-enedioate
CID 91700643
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
4-O-(cyclohex-3-en-1-ylmethyl) 1-O-nonyl (E)-but-2-enedioate
CID 91700431
4-O-(cyclopentylmethyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91698443
CID 87328698
CID 87328698
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424

Frequently Asked Questions

What is the IUPAC name of 4-O-(cyclohexylmethyl) 1-O-heptadecyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(cyclohexylmethyl) 1-O-heptadecyl (E)-but-2-enedioate (CID 91700938) is 4-O-(cyclohexylmethyl) 1-O-heptadecyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(cyclohexylmethyl) 1-O-heptadecyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(cyclohexylmethyl) 1-O-heptadecyl (E)-but-2-enedioate is CCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCC1CCCCC1.
What is the InChIKey of 4-O-(cyclohexylmethyl) 1-O-heptadecyl (E)-but-2-enedioate?
The InChIKey is CUZYRIDWIQBLSY-GHVJWSGMSA-N. The full InChI is InChI=1S/C28H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-31-27(29)22-23-28(30)32-25-26-20-17-16-18-21-26/h22-23,26H,2-21,24-25H2,1H3/b23-22+.
What are the key properties of 4-O-(cyclohexylmethyl) 1-O-heptadecyl (E)-but-2-enedioate?
4-O-(cyclohexylmethyl) 1-O-heptadecyl (E)-but-2-enedioate has a molecular weight of 450.70 g/mol, XLogP of 8.08, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(cyclohexylmethyl) 1-O-heptadecyl (E)-but-2-enedioate is sourced from PubChem (CID 91700938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).