4-O-heptan-2-yl 1-O-(3-methylbut-3-enyl) butanedioate

C16H28O4 — CID 91694837

IUPAC4-O-heptan-2-yl 1-O-(3-methylbut-3-enyl) butanedioate
SMILESC=C(C)CCOC(=O)CCC(=O)OC(C)CCCCC
InChIInChI=1S/C16H28O4/c1-5-6-7-8-14(4)20-16(18)10-9-15(17)19-12-11-13(2)3/h14H,2,5-12H2,1,3-4H3
InChIKeyZSHJRVQCYFPZCT-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.79
Rot. Bonds11

About 4-O-heptan-2-yl 1-O-(3-methylbut-3-enyl) butanedioate

4-O-heptan-2-yl 1-O-(3-methylbut-3-enyl) butanedioate (PubChem CID 91694837) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 4-O-heptan-2-yl 1-O-(3-methylbut-3-enyl) butanedioate.

Molecular Properties

Compound Name4-O-heptan-2-yl 1-O-(3-methylbut-3-enyl) butanedioate
PubChem CID91694837
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name4-O-heptan-2-yl 1-O-(3-methylbut-3-enyl) butanedioate
SMILESC=C(C)CCOC(=O)CCC(=O)OC(C)CCCCC
InChIInChI=1S/C16H28O4/c1-5-6-7-8-14(4)20-16(18)10-9-15(17)19-12-11-13(2)3/h14H,2,5-12H2,1,3-4H3
InChIKeyZSHJRVQCYFPZCT-UHFFFAOYSA-N
XLogP3.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.79
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-heptan-2-yl 1-O-(3-methylbut-3-enyl) butanedioate?
The IUPAC name of 4-O-heptan-2-yl 1-O-(3-methylbut-3-enyl) butanedioate (CID 91694837) is 4-O-heptan-2-yl 1-O-(3-methylbut-3-enyl) butanedioate.
What is the SMILES notation for 4-O-heptan-2-yl 1-O-(3-methylbut-3-enyl) butanedioate?
The canonical SMILES for 4-O-heptan-2-yl 1-O-(3-methylbut-3-enyl) butanedioate is C=C(C)CCOC(=O)CCC(=O)OC(C)CCCCC.
What is the InChIKey of 4-O-heptan-2-yl 1-O-(3-methylbut-3-enyl) butanedioate?
The InChIKey is ZSHJRVQCYFPZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-5-6-7-8-14(4)20-16(18)10-9-15(17)19-12-11-13(2)3/h14H,2,5-12H2,1,3-4H3.
What are the key properties of 4-O-heptan-2-yl 1-O-(3-methylbut-3-enyl) butanedioate?
4-O-heptan-2-yl 1-O-(3-methylbut-3-enyl) butanedioate has a molecular weight of 284.40 g/mol, XLogP of 3.79, 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-(3-methylbut-3-enyl) butanedioate is sourced from PubChem (CID 91694837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).