4-O-heptan-2-yl 1-O-(4-methylpentyl) (E)-but-2-enedioate

C17H30O4 — CID 91701238

IUPAC4-O-heptan-2-yl 1-O-(4-methylpentyl) (E)-but-2-enedioate
SMILESCCCCCC(C)OC(=O)/C=C/C(=O)OCCCC(C)C
InChIInChI=1S/C17H30O4/c1-5-6-7-10-15(4)21-17(19)12-11-16(18)20-13-8-9-14(2)3/h11-12,14-15H,5-10,13H2,1-4H3/b12-11+
InChIKeyQAUXRRXEUAZXIE-VAWYXSNFSA-N
MW298.42 g/mol
LogP4.03
Rot. Bonds11

About 4-O-heptan-2-yl 1-O-(4-methylpentyl) (E)-but-2-enedioate

4-O-heptan-2-yl 1-O-(4-methylpentyl) (E)-but-2-enedioate (PubChem CID 91701238) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 4-O-heptan-2-yl 1-O-(4-methylpentyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-heptan-2-yl 1-O-(4-methylpentyl) (E)-but-2-enedioate
PubChem CID91701238
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name4-O-heptan-2-yl 1-O-(4-methylpentyl) (E)-but-2-enedioate
SMILESCCCCCC(C)OC(=O)/C=C/C(=O)OCCCC(C)C
InChIInChI=1S/C17H30O4/c1-5-6-7-10-15(4)21-17(19)12-11-16(18)20-13-8-9-14(2)3/h11-12,14-15H,5-10,13H2,1-4H3/b12-11+
InChIKeyQAUXRRXEUAZXIE-VAWYXSNFSA-N
XLogP4.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.03
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-heptan-2-yl 1-O-(4-methylpentyl) (E)-but-2-enedioate?
The IUPAC name of 4-O-heptan-2-yl 1-O-(4-methylpentyl) (E)-but-2-enedioate (CID 91701238) is 4-O-heptan-2-yl 1-O-(4-methylpentyl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-heptan-2-yl 1-O-(4-methylpentyl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-heptan-2-yl 1-O-(4-methylpentyl) (E)-but-2-enedioate is CCCCCC(C)OC(=O)/C=C/C(=O)OCCCC(C)C.
What is the InChIKey of 4-O-heptan-2-yl 1-O-(4-methylpentyl) (E)-but-2-enedioate?
The InChIKey is QAUXRRXEUAZXIE-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H30O4/c1-5-6-7-10-15(4)21-17(19)12-11-16(18)20-13-8-9-14(2)3/h11-12,14-15H,5-10,13H2,1-4H3/b12-11+.
What are the key properties of 4-O-heptan-2-yl 1-O-(4-methylpentyl) (E)-but-2-enedioate?
4-O-heptan-2-yl 1-O-(4-methylpentyl) (E)-but-2-enedioate has a molecular weight of 298.42 g/mol, XLogP of 4.03, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-heptan-2-yl 1-O-(4-methylpentyl) (E)-but-2-enedioate is sourced from PubChem (CID 91701238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).