4-O-(1-adamantylmethyl) 1-O-dodecyl (E)-but-2-enedioate

C27H44O4 — CID 91715181

IUPAC4-O-(1-adamantylmethyl) 1-O-dodecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H44O4/c1-2-3-4-5-6-7-8-9-10-11-14-30-25(28)12-13-26(29)31-21-27-18-22-15-23(19-27)17-24(16-22)20-27/h12-13,22-24H,2-11,14-21H2,1H3/b13-12+
InChIKeyFRSTWJWSCIWKDE-OUKQBFOZSA-N
MW432.65 g/mol
LogP6.77
Rot. Bonds15

About 4-O-(1-adamantylmethyl) 1-O-dodecyl (E)-but-2-enedioate

4-O-(1-adamantylmethyl) 1-O-dodecyl (E)-but-2-enedioate (PubChem CID 91715181) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is 4-O-(1-adamantylmethyl) 1-O-dodecyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(1-adamantylmethyl) 1-O-dodecyl (E)-but-2-enedioate
PubChem CID91715181
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name4-O-(1-adamantylmethyl) 1-O-dodecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H44O4/c1-2-3-4-5-6-7-8-9-10-11-14-30-25(28)12-13-26(29)31-21-27-18-22-15-23(19-27)17-24(16-22)20-27/h12-13,22-24H,2-11,14-21H2,1H3/b13-12+
InChIKeyFRSTWJWSCIWKDE-OUKQBFOZSA-N
XLogP6.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 56.77
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-(1-adamantylmethyl) 1-O-decyl (E)-but-2-enedioate
CID 91715193
dihexyl (Z)-but-2-enedioate
CID 5271573
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
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
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424
CID 87328698
CID 87328698
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
2-O-(1-adamantylmethyl) 1-O-hexyl benzene-1,2-dicarboxylate
CID 6423324
diheptyl but-2-enedioate;ethene
CID 173308008

Frequently Asked Questions

What is the IUPAC name of 4-O-(1-adamantylmethyl) 1-O-dodecyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(1-adamantylmethyl) 1-O-dodecyl (E)-but-2-enedioate (CID 91715181) is 4-O-(1-adamantylmethyl) 1-O-dodecyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(1-adamantylmethyl) 1-O-dodecyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(1-adamantylmethyl) 1-O-dodecyl (E)-but-2-enedioate is CCCCCCCCCCCCOC(=O)/C=C/C(=O)OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-O-(1-adamantylmethyl) 1-O-dodecyl (E)-but-2-enedioate?
The InChIKey is FRSTWJWSCIWKDE-OUKQBFOZSA-N. The full InChI is InChI=1S/C27H44O4/c1-2-3-4-5-6-7-8-9-10-11-14-30-25(28)12-13-26(29)31-21-27-18-22-15-23(19-27)17-24(16-22)20-27/h12-13,22-24H,2-11,14-21H2,1H3/b13-12+.
What are the key properties of 4-O-(1-adamantylmethyl) 1-O-dodecyl (E)-but-2-enedioate?
4-O-(1-adamantylmethyl) 1-O-dodecyl (E)-but-2-enedioate has a molecular weight of 432.65 g/mol, XLogP of 6.77, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1-adamantylmethyl) 1-O-dodecyl (E)-but-2-enedioate is sourced from PubChem (CID 91715181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).