4-O-(2-adamantyl) 1-O-butyl (E)-but-2-enedioate

C18H26O4 — CID 91714787

IUPAC4-O-(2-adamantyl) 1-O-butyl (E)-but-2-enedioate
SMILESCCCCOC(=O)/C=C/C(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H26O4/c1-2-3-6-21-16(19)4-5-17(20)22-18-14-8-12-7-13(10-14)11-15(18)9-12/h4-5,12-15,18H,2-3,6-11H2,1H3/b5-4+
InChIKeyFUZRIKAXWMNRQF-SNAWJCMRSA-N
MW306.40 g/mol
LogP3.25
Rot. Bonds6

About 4-O-(2-adamantyl) 1-O-butyl (E)-but-2-enedioate

4-O-(2-adamantyl) 1-O-butyl (E)-but-2-enedioate (PubChem CID 91714787) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 4-O-(2-adamantyl) 1-O-butyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2-adamantyl) 1-O-butyl (E)-but-2-enedioate
PubChem CID91714787
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name4-O-(2-adamantyl) 1-O-butyl (E)-but-2-enedioate
SMILESCCCCOC(=O)/C=C/C(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H26O4/c1-2-3-6-21-16(19)4-5-17(20)22-18-14-8-12-7-13(10-14)11-15(18)9-12/h4-5,12-15,18H,2-3,6-11H2,1H3/b5-4+
InChIKeyFUZRIKAXWMNRQF-SNAWJCMRSA-N
XLogP3.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.25
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

butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate
CID 139958378
CID 57489595
CID 57489595
butane;dibutyl (Z)-but-2-enedioate;λ2-stannane
CID 173106858
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
dibutyl (Z)-but-2-enedioate;ethane-1,2-diol
CID 175061979
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
4-O-[2-[2-(4-butoxy-4-oxobut-2-enoyl)oxyethoxy]ethyl] 1-O-butyl but-2-enedioate
CID 54354439
1-O-butyl 4-O-(2-methoxyethyl) (Z)-but-2-enedioate
CID 87125961
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

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-adamantyl) 1-O-butyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(2-adamantyl) 1-O-butyl (E)-but-2-enedioate (CID 91714787) is 4-O-(2-adamantyl) 1-O-butyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2-adamantyl) 1-O-butyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2-adamantyl) 1-O-butyl (E)-but-2-enedioate is CCCCOC(=O)/C=C/C(=O)OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 4-O-(2-adamantyl) 1-O-butyl (E)-but-2-enedioate?
The InChIKey is FUZRIKAXWMNRQF-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H26O4/c1-2-3-6-21-16(19)4-5-17(20)22-18-14-8-12-7-13(10-14)11-15(18)9-12/h4-5,12-15,18H,2-3,6-11H2,1H3/b5-4+.
What are the key properties of 4-O-(2-adamantyl) 1-O-butyl (E)-but-2-enedioate?
4-O-(2-adamantyl) 1-O-butyl (E)-but-2-enedioate has a molecular weight of 306.40 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-adamantyl) 1-O-butyl (E)-but-2-enedioate is sourced from PubChem (CID 91714787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).