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

C18H30O4 — CID 91694429

IUPAC4-O-(3-methylbut-3-enyl) 1-O-nonyl (E)-but-2-enedioate
SMILESC=C(C)CCOC(=O)/C=C/C(=O)OCCCCCCCCC
InChIInChI=1S/C18H30O4/c1-4-5-6-7-8-9-10-14-21-17(19)11-12-18(20)22-15-13-16(2)3/h11-12H,2,4-10,13-15H2,1,3H3/b12-11+
InChIKeyNZJAEXAOWGIVNB-VAWYXSNFSA-N
MW310.43 g/mol
LogP4.35
Rot. Bonds13

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

4-O-(3-methylbut-3-enyl) 1-O-nonyl (E)-but-2-enedioate (PubChem CID 91694429) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 4-O-(3-methylbut-3-enyl) 1-O-nonyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(3-methylbut-3-enyl) 1-O-nonyl (E)-but-2-enedioate
PubChem CID91694429
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name4-O-(3-methylbut-3-enyl) 1-O-nonyl (E)-but-2-enedioate
SMILESC=C(C)CCOC(=O)/C=C/C(=O)OCCCCCCCCC
InChIInChI=1S/C18H30O4/c1-4-5-6-7-8-9-10-14-21-17(19)11-12-18(20)22-15-13-16(2)3/h11-12H,2,4-10,13-15H2,1,3H3/b12-11+
InChIKeyNZJAEXAOWGIVNB-VAWYXSNFSA-N
XLogP4.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.35
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-nonyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(3-methylbut-3-enyl) 1-O-nonyl (E)-but-2-enedioate (CID 91694429) is 4-O-(3-methylbut-3-enyl) 1-O-nonyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(3-methylbut-3-enyl) 1-O-nonyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(3-methylbut-3-enyl) 1-O-nonyl (E)-but-2-enedioate is C=C(C)CCOC(=O)/C=C/C(=O)OCCCCCCCCC.
What is the InChIKey of 4-O-(3-methylbut-3-enyl) 1-O-nonyl (E)-but-2-enedioate?
The InChIKey is NZJAEXAOWGIVNB-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H30O4/c1-4-5-6-7-8-9-10-14-21-17(19)11-12-18(20)22-15-13-16(2)3/h11-12H,2,4-10,13-15H2,1,3H3/b12-11+.
What are the key properties of 4-O-(3-methylbut-3-enyl) 1-O-nonyl (E)-but-2-enedioate?
4-O-(3-methylbut-3-enyl) 1-O-nonyl (E)-but-2-enedioate has a molecular weight of 310.43 g/mol, XLogP of 4.35, 13 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-nonyl (E)-but-2-enedioate is sourced from PubChem (CID 91694429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).