dimethyl 4-but-1-en-2-yl-4-propanoylheptanedioate

C16H26O5 — CID 88961054

IUPACdimethyl 4-but-1-en-2-yl-4-propanoylheptanedioate
SMILESC=C(CC)C(CCC(=O)OC)(CCC(=O)OC)C(=O)CC
InChIInChI=1S/C16H26O5/c1-6-12(3)16(13(17)7-2,10-8-14(18)20-4)11-9-15(19)21-5/h3,6-11H2,1-2,4-5H3
InChIKeyDUDWOMHUVGFYSB-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.82
Rot. Bonds10

About dimethyl 4-but-1-en-2-yl-4-propanoylheptanedioate

dimethyl 4-but-1-en-2-yl-4-propanoylheptanedioate (PubChem CID 88961054) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is dimethyl 4-but-1-en-2-yl-4-propanoylheptanedioate.

Molecular Properties

Compound Namedimethyl 4-but-1-en-2-yl-4-propanoylheptanedioate
PubChem CID88961054
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Namedimethyl 4-but-1-en-2-yl-4-propanoylheptanedioate
SMILESC=C(CC)C(CCC(=O)OC)(CCC(=O)OC)C(=O)CC
InChIInChI=1S/C16H26O5/c1-6-12(3)16(13(17)7-2,10-8-14(18)20-4)11-9-15(19)21-5/h3,6-11H2,1-2,4-5H3
InChIKeyDUDWOMHUVGFYSB-UHFFFAOYSA-N
XLogP2.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl 4-acetyl-4-propanoylheptanedioate
CID 20820343
methyl 6-methylhept-6-enoate
CID 12590016
methyl 4,4,6-trichlorohexanoate
CID 12778581
methyl 3-[methyl(3-methylbut-3-enyl)amino]propanoate
CID 114448928
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl dotriacontanedioate
CID 14325565
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;stannane
CID 173290076
4-O-ethyl 1-O-methyl butanedioate
CID 522068
methyl 5-(dimethylamino)-4,4-difluoro-5-oxopentanoate
CID 10822287
(2-methoxy-2-oxoethyl) 4,4,4-trichlorobutanoate
CID 174612950

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-but-1-en-2-yl-4-propanoylheptanedioate?
The IUPAC name of dimethyl 4-but-1-en-2-yl-4-propanoylheptanedioate (CID 88961054) is dimethyl 4-but-1-en-2-yl-4-propanoylheptanedioate.
What is the SMILES notation for dimethyl 4-but-1-en-2-yl-4-propanoylheptanedioate?
The canonical SMILES for dimethyl 4-but-1-en-2-yl-4-propanoylheptanedioate is C=C(CC)C(CCC(=O)OC)(CCC(=O)OC)C(=O)CC.
What is the InChIKey of dimethyl 4-but-1-en-2-yl-4-propanoylheptanedioate?
The InChIKey is DUDWOMHUVGFYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c1-6-12(3)16(13(17)7-2,10-8-14(18)20-4)11-9-15(19)21-5/h3,6-11H2,1-2,4-5H3.
What are the key properties of dimethyl 4-but-1-en-2-yl-4-propanoylheptanedioate?
dimethyl 4-but-1-en-2-yl-4-propanoylheptanedioate has a molecular weight of 298.38 g/mol, XLogP of 2.82, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-but-1-en-2-yl-4-propanoylheptanedioate is sourced from PubChem (CID 88961054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).