4-O-(3-methylbut-3-enyl) 1-O-octyl (E)-but-2-enedioate

C17H28O4 — CID 91694428

IUPAC4-O-(3-methylbut-3-enyl) 1-O-octyl (E)-but-2-enedioate
SMILESC=C(C)CCOC(=O)/C=C/C(=O)OCCCCCCCC
InChIInChI=1S/C17H28O4/c1-4-5-6-7-8-9-13-20-16(18)10-11-17(19)21-14-12-15(2)3/h10-11H,2,4-9,12-14H2,1,3H3/b11-10+
InChIKeyCVVXSSZKVDHVKN-ZHACJKMWSA-N
MW296.41 g/mol
LogP3.96
Rot. Bonds12

About 4-O-(3-methylbut-3-enyl) 1-O-octyl (E)-but-2-enedioate

4-O-(3-methylbut-3-enyl) 1-O-octyl (E)-but-2-enedioate (PubChem CID 91694428) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 4-O-(3-methylbut-3-enyl) 1-O-octyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(3-methylbut-3-enyl) 1-O-octyl (E)-but-2-enedioate
PubChem CID91694428
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name4-O-(3-methylbut-3-enyl) 1-O-octyl (E)-but-2-enedioate
SMILESC=C(C)CCOC(=O)/C=C/C(=O)OCCCCCCCC
InChIInChI=1S/C17H28O4/c1-4-5-6-7-8-9-13-20-16(18)10-11-17(19)21-14-12-15(2)3/h10-11H,2,4-9,12-14H2,1,3H3/b11-10+
InChIKeyCVVXSSZKVDHVKN-ZHACJKMWSA-N
XLogP3.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.96
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'}

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Related Compounds

Di-n-octyl maleate
CID 6433353
Sodium Stearyl Fumarate
CID 23665634
2-Butenoic acid, octyl ester
CID 90848
2-Butenedioic acid (2E)-, 1,4-dioctyl ester
CID 5462693
Ditridecyl fumarate
CID 6436346
Dibehenyl Fumarate
CID 6365474
Caprylyl Eicosenoate
CID 76962468
Didodecyl maleate
CID 5354846
2-Butenedioic acid (2Z)-, 1,4-ditridecyl ester
CID 6437427
Dioctadecyl fumarate
CID 6436351
1,4-Didecyl (2Z)-2-butenedioate
CID 5354345
Dilauryl fumarate
CID 5846714

Frequently Asked Questions

What is the IUPAC name of 4-O-(3-methylbut-3-enyl) 1-O-octyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(3-methylbut-3-enyl) 1-O-octyl (E)-but-2-enedioate (CID 91694428) is 4-O-(3-methylbut-3-enyl) 1-O-octyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(3-methylbut-3-enyl) 1-O-octyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(3-methylbut-3-enyl) 1-O-octyl (E)-but-2-enedioate is C=C(C)CCOC(=O)/C=C/C(=O)OCCCCCCCC.
What is the InChIKey of 4-O-(3-methylbut-3-enyl) 1-O-octyl (E)-but-2-enedioate?
The InChIKey is CVVXSSZKVDHVKN-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H28O4/c1-4-5-6-7-8-9-13-20-16(18)10-11-17(19)21-14-12-15(2)3/h10-11H,2,4-9,12-14H2,1,3H3/b11-10+.
What are the key properties of 4-O-(3-methylbut-3-enyl) 1-O-octyl (E)-but-2-enedioate?
4-O-(3-methylbut-3-enyl) 1-O-octyl (E)-but-2-enedioate has a molecular weight of 296.41 g/mol, XLogP of 3.96, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3-methylbut-3-enyl) 1-O-octyl (E)-but-2-enedioate is sourced from PubChem (CID 91694428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).