1-O-heptyl 4-O-(2-methylpropyl) butanedioate

C15H28O4 — CID 91701617

IUPAC1-O-heptyl 4-O-(2-methylpropyl) butanedioate
SMILESCCCCCCCOC(=O)CCC(=O)OCC(C)C
InChIInChI=1S/C15H28O4/c1-4-5-6-7-8-11-18-14(16)9-10-15(17)19-12-13(2)3/h13H,4-12H2,1-3H3
InChIKeySXMJWOGKUFHAOC-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.48
Rot. Bonds11

About 1-O-heptyl 4-O-(2-methylpropyl) butanedioate

1-O-heptyl 4-O-(2-methylpropyl) butanedioate (PubChem CID 91701617) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 1-O-heptyl 4-O-(2-methylpropyl) butanedioate.

Molecular Properties

Compound Name1-O-heptyl 4-O-(2-methylpropyl) butanedioate
PubChem CID91701617
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name1-O-heptyl 4-O-(2-methylpropyl) butanedioate
SMILESCCCCCCCOC(=O)CCC(=O)OCC(C)C
InChIInChI=1S/C15H28O4/c1-4-5-6-7-8-11-18-14(16)9-10-15(17)19-12-13(2)3/h13H,4-12H2,1-3H3
InChIKeySXMJWOGKUFHAOC-UHFFFAOYSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-hexyl 4-O-(2-methylpropyl) butanedioate
CID 91701616
4-O-(2-methylpropyl) 1-O-octyl butanedioate
CID 91701618
1-O-decyl 7-O-(2-methylpropyl) heptanedioate
CID 91718362
2-methylpropyl (Z)-octadec-9-enoate;octyl (Z)-octadec-9-enoate
CID 88516259
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
nonyl 2-[2-(2-methylpropoxy)-2-oxoethoxy]acetate
CID 91693511
1-O-hexadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695964
1-O-decyl 4-O-(4-methylpentyl) butanedioate
CID 91702254
1-O-heptadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695965
2-methylpropyl 4-(2-octoxyethoxy)butanoate
CID 121470140

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 4-O-(2-methylpropyl) butanedioate?
The IUPAC name of 1-O-heptyl 4-O-(2-methylpropyl) butanedioate (CID 91701617) is 1-O-heptyl 4-O-(2-methylpropyl) butanedioate.
What is the SMILES notation for 1-O-heptyl 4-O-(2-methylpropyl) butanedioate?
The canonical SMILES for 1-O-heptyl 4-O-(2-methylpropyl) butanedioate is CCCCCCCOC(=O)CCC(=O)OCC(C)C.
What is the InChIKey of 1-O-heptyl 4-O-(2-methylpropyl) butanedioate?
The InChIKey is SXMJWOGKUFHAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-4-5-6-7-8-11-18-14(16)9-10-15(17)19-12-13(2)3/h13H,4-12H2,1-3H3.
What are the key properties of 1-O-heptyl 4-O-(2-methylpropyl) butanedioate?
1-O-heptyl 4-O-(2-methylpropyl) butanedioate has a molecular weight of 272.38 g/mol, XLogP of 3.48, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 4-O-(2-methylpropyl) butanedioate is sourced from PubChem (CID 91701617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).