1-O-octyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate

C17H28O4 — CID 91734280

IUPAC1-O-octyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate
SMILESC=CCC(C)OC(=O)/C=C/C(=O)OCCCCCCCC
InChIInChI=1S/C17H28O4/c1-4-6-7-8-9-10-14-20-16(18)12-13-17(19)21-15(3)11-5-2/h5,12-13,15H,2,4,6-11,14H2,1,3H3/b13-12+
InChIKeyUHWGIXWBHFFSQP-OUKQBFOZSA-N
MW296.41 g/mol
LogP3.95
Rot. Bonds12

About 1-O-octyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate

1-O-octyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate (PubChem CID 91734280) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-O-octyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-octyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate
PubChem CID91734280
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name1-O-octyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate
SMILESC=CCC(C)OC(=O)/C=C/C(=O)OCCCCCCCC
InChIInChI=1S/C17H28O4/c1-4-6-7-8-9-10-14-20-16(18)12-13-17(19)21-15(3)11-5-2/h5,12-13,15H,2,4,6-11,14H2,1,3H3/b13-12+
InChIKeyUHWGIXWBHFFSQP-OUKQBFOZSA-N
XLogP3.95
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 ≤ 53.95
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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Frequently Asked Questions

What is the IUPAC name of 1-O-octyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate?
The IUPAC name of 1-O-octyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate (CID 91734280) is 1-O-octyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate.
What is the SMILES notation for 1-O-octyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate?
The canonical SMILES for 1-O-octyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate is C=CCC(C)OC(=O)/C=C/C(=O)OCCCCCCCC.
What is the InChIKey of 1-O-octyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate?
The InChIKey is UHWGIXWBHFFSQP-OUKQBFOZSA-N. The full InChI is InChI=1S/C17H28O4/c1-4-6-7-8-9-10-14-20-16(18)12-13-17(19)21-15(3)11-5-2/h5,12-13,15H,2,4,6-11,14H2,1,3H3/b13-12+.
What are the key properties of 1-O-octyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate?
1-O-octyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate has a molecular weight of 296.41 g/mol, XLogP of 3.95, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-octyl 4-O-pent-4-en-2-yl (E)-but-2-enedioate is sourced from PubChem (CID 91734280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).