1-O-decyl 7-O-(2-methylpropyl) heptanedioate

C21H40O4 — CID 91718362

IUPAC1-O-decyl 7-O-(2-methylpropyl) heptanedioate
SMILESCCCCCCCCCCOC(=O)CCCCCC(=O)OCC(C)C
InChIInChI=1S/C21H40O4/c1-4-5-6-7-8-9-10-14-17-24-20(22)15-12-11-13-16-21(23)25-18-19(2)3/h19H,4-18H2,1-3H3
InChIKeyYGUHLDGGOQIHRS-UHFFFAOYSA-N
MW356.55 g/mol
LogP5.82
Rot. Bonds17

About 1-O-decyl 7-O-(2-methylpropyl) heptanedioate

1-O-decyl 7-O-(2-methylpropyl) heptanedioate (PubChem CID 91718362) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is 1-O-decyl 7-O-(2-methylpropyl) heptanedioate.

Molecular Properties

Compound Name1-O-decyl 7-O-(2-methylpropyl) heptanedioate
PubChem CID91718362
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name1-O-decyl 7-O-(2-methylpropyl) heptanedioate
SMILESCCCCCCCCCCOC(=O)CCCCCC(=O)OCC(C)C
InChIInChI=1S/C21H40O4/c1-4-5-6-7-8-9-10-14-17-24-20(22)15-12-11-13-16-21(23)25-18-19(2)3/h19H,4-18H2,1-3H3
InChIKeyYGUHLDGGOQIHRS-UHFFFAOYSA-N
XLogP5.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.82
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-heptyl 4-O-(2-methylpropyl) butanedioate
CID 91701617
2-methylpropyl (Z)-octadec-9-enoate;octyl (Z)-octadec-9-enoate
CID 88516259
1-O-[(E)-dec-4-enyl] 10-O-(2-methylpropyl) decanedioate
CID 91742530
hexadecyl nonanoate
CID 23372338
1-O-pentyl 6-O-tetradecyl hexanedioate
CID 91713904
dodecyl octatriacontanoate
CID 168953404
hexyl hexanoate;octyl octanoate
CID 174373592
nonadecyl hexatriacontanoate
CID 168953130
tridecyl icosanoate
CID 54511653
dioctyl pentadecanedioate
CID 87116473

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 7-O-(2-methylpropyl) heptanedioate?
The IUPAC name of 1-O-decyl 7-O-(2-methylpropyl) heptanedioate (CID 91718362) is 1-O-decyl 7-O-(2-methylpropyl) heptanedioate.
What is the SMILES notation for 1-O-decyl 7-O-(2-methylpropyl) heptanedioate?
The canonical SMILES for 1-O-decyl 7-O-(2-methylpropyl) heptanedioate is CCCCCCCCCCOC(=O)CCCCCC(=O)OCC(C)C.
What is the InChIKey of 1-O-decyl 7-O-(2-methylpropyl) heptanedioate?
The InChIKey is YGUHLDGGOQIHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-4-5-6-7-8-9-10-14-17-24-20(22)15-12-11-13-16-21(23)25-18-19(2)3/h19H,4-18H2,1-3H3.
What are the key properties of 1-O-decyl 7-O-(2-methylpropyl) heptanedioate?
1-O-decyl 7-O-(2-methylpropyl) heptanedioate has a molecular weight of 356.55 g/mol, XLogP of 5.82, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 7-O-(2-methylpropyl) heptanedioate is sourced from PubChem (CID 91718362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).