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

C16H28O4 — CID 91694817

IUPAC4-O-heptan-4-yl 1-O-(3-methylbut-2-enyl) butanedioate
SMILESCCCC(CCC)OC(=O)CCC(=O)OCC=C(C)C
InChIInChI=1S/C16H28O4/c1-5-7-14(8-6-2)20-16(18)10-9-15(17)19-12-11-13(3)4/h11,14H,5-10,12H2,1-4H3
InChIKeyYHIUJNHRXRNUMV-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.79
Rot. Bonds10

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

4-O-heptan-4-yl 1-O-(3-methylbut-2-enyl) butanedioate (PubChem CID 91694817) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 4-O-heptan-4-yl 1-O-(3-methylbut-2-enyl) butanedioate.

Molecular Properties

Compound Name4-O-heptan-4-yl 1-O-(3-methylbut-2-enyl) butanedioate
PubChem CID91694817
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name4-O-heptan-4-yl 1-O-(3-methylbut-2-enyl) butanedioate
SMILESCCCC(CCC)OC(=O)CCC(=O)OCC=C(C)C
InChIInChI=1S/C16H28O4/c1-5-7-14(8-6-2)20-16(18)10-9-15(17)19-12-11-13(3)4/h11,14H,5-10,12H2,1-4H3
InChIKeyYHIUJNHRXRNUMV-UHFFFAOYSA-N
XLogP3.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

hexan-3-yl 4-oxopentanoate
CID 175450445
1-O-(3-methylbut-2-enyl) 4-O-(1-phenylpropyl) butanedioate
CID 91698627
1-O-nonyl 4-O-octan-4-yl butanedioate
CID 91702220
4-O-octan-4-yl 1-O-octyl butanedioate
CID 91702128
5-O-heptan-4-yl 1-O-octadecyl pentanedioate
CID 91707752
4-hexan-3-yloxy-4-oxobutanoic acid
CID 87375600
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
dioctan-4-yl decanedioate
CID 89406892
4-O-hexan-3-yl 1-O-tridecyl butanedioate
CID 91702171
4-O-hexan-3-yl 1-O-nonadecyl butanedioate
CID 91710500
(313C)heptan-4-yl acetate
CID 117065532
octan-4-yl octadecanoate
CID 57168711

Frequently Asked Questions

What is the IUPAC name of 4-O-heptan-4-yl 1-O-(3-methylbut-2-enyl) butanedioate?
The IUPAC name of 4-O-heptan-4-yl 1-O-(3-methylbut-2-enyl) butanedioate (CID 91694817) is 4-O-heptan-4-yl 1-O-(3-methylbut-2-enyl) butanedioate.
What is the SMILES notation for 4-O-heptan-4-yl 1-O-(3-methylbut-2-enyl) butanedioate?
The canonical SMILES for 4-O-heptan-4-yl 1-O-(3-methylbut-2-enyl) butanedioate is CCCC(CCC)OC(=O)CCC(=O)OCC=C(C)C.
What is the InChIKey of 4-O-heptan-4-yl 1-O-(3-methylbut-2-enyl) butanedioate?
The InChIKey is YHIUJNHRXRNUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-5-7-14(8-6-2)20-16(18)10-9-15(17)19-12-11-13(3)4/h11,14H,5-10,12H2,1-4H3.
What are the key properties of 4-O-heptan-4-yl 1-O-(3-methylbut-2-enyl) butanedioate?
4-O-heptan-4-yl 1-O-(3-methylbut-2-enyl) butanedioate has a molecular weight of 284.40 g/mol, XLogP of 3.79, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-heptan-4-yl 1-O-(3-methylbut-2-enyl) butanedioate is sourced from PubChem (CID 91694817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).