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

C25H40O4 — CID 91715193

IUPAC4-O-(1-adamantylmethyl) 1-O-decyl (E)-but-2-enedioate
SMILESCCCCCCCCCCOC(=O)/C=C/C(=O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H40O4/c1-2-3-4-5-6-7-8-9-12-28-23(26)10-11-24(27)29-19-25-16-20-13-21(17-25)15-22(14-20)18-25/h10-11,20-22H,2-9,12-19H2,1H3/b11-10+
InChIKeyLTRSOBBZSGGFDE-ZHACJKMWSA-N
MW404.59 g/mol
LogP5.99
Rot. Bonds13

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

4-O-(1-adamantylmethyl) 1-O-decyl (E)-but-2-enedioate (PubChem CID 91715193) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is 4-O-(1-adamantylmethyl) 1-O-decyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(1-adamantylmethyl) 1-O-decyl (E)-but-2-enedioate
PubChem CID91715193
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name4-O-(1-adamantylmethyl) 1-O-decyl (E)-but-2-enedioate
SMILESCCCCCCCCCCOC(=O)/C=C/C(=O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H40O4/c1-2-3-4-5-6-7-8-9-12-28-23(26)10-11-24(27)29-19-25-16-20-13-21(17-25)15-22(14-20)18-25/h10-11,20-22H,2-9,12-19H2,1H3/b11-10+
InChIKeyLTRSOBBZSGGFDE-ZHACJKMWSA-N
XLogP5.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 55.99
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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Frequently Asked Questions

What is the IUPAC name of 4-O-(1-adamantylmethyl) 1-O-decyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(1-adamantylmethyl) 1-O-decyl (E)-but-2-enedioate (CID 91715193) is 4-O-(1-adamantylmethyl) 1-O-decyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(1-adamantylmethyl) 1-O-decyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(1-adamantylmethyl) 1-O-decyl (E)-but-2-enedioate is CCCCCCCCCCOC(=O)/C=C/C(=O)OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-O-(1-adamantylmethyl) 1-O-decyl (E)-but-2-enedioate?
The InChIKey is LTRSOBBZSGGFDE-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H40O4/c1-2-3-4-5-6-7-8-9-12-28-23(26)10-11-24(27)29-19-25-16-20-13-21(17-25)15-22(14-20)18-25/h10-11,20-22H,2-9,12-19H2,1H3/b11-10+.
What are the key properties of 4-O-(1-adamantylmethyl) 1-O-decyl (E)-but-2-enedioate?
4-O-(1-adamantylmethyl) 1-O-decyl (E)-but-2-enedioate has a molecular weight of 404.59 g/mol, XLogP of 5.99, 13 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-decyl (E)-but-2-enedioate is sourced from PubChem (CID 91715193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).