7-O-(3-methylpentan-2-yl) 1-O-tridecyl heptanedioate

C26H50O4 — CID 91718476

IUPAC7-O-(3-methylpentan-2-yl) 1-O-tridecyl heptanedioate
SMILESCCCCCCCCCCCCCOC(=O)CCCCCC(=O)OC(C)C(C)CC
InChIInChI=1S/C26H50O4/c1-5-7-8-9-10-11-12-13-14-15-19-22-29-25(27)20-17-16-18-21-26(28)30-24(4)23(3)6-2/h23-24H,5-22H2,1-4H3
InChIKeyLBPVBCZSRJIJFC-UHFFFAOYSA-N
MW426.68 g/mol
LogP7.77
Rot. Bonds21

About 7-O-(3-methylpentan-2-yl) 1-O-tridecyl heptanedioate

7-O-(3-methylpentan-2-yl) 1-O-tridecyl heptanedioate (PubChem CID 91718476) has the molecular formula C26H50O4 and a molecular weight of 426.68 g/mol. Its IUPAC name is 7-O-(3-methylpentan-2-yl) 1-O-tridecyl heptanedioate.

Molecular Properties

Compound Name7-O-(3-methylpentan-2-yl) 1-O-tridecyl heptanedioate
PubChem CID91718476
Molecular FormulaC26H50O4
Molecular Weight426.68 g/mol
Exact Mass426.37
IUPAC Name7-O-(3-methylpentan-2-yl) 1-O-tridecyl heptanedioate
SMILESCCCCCCCCCCCCCOC(=O)CCCCCC(=O)OC(C)C(C)CC
InChIInChI=1S/C26H50O4/c1-5-7-8-9-10-11-12-13-14-15-19-22-29-25(27)20-17-16-18-21-26(28)30-24(4)23(3)6-2/h23-24H,5-22H2,1-4H3
InChIKeyLBPVBCZSRJIJFC-UHFFFAOYSA-N
XLogP7.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.68
LogP ≤ 57.77
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

7-O-(3-methylpentan-2-yl) 1-O-undecyl heptanedioate
CID 91718467
1-O-dodecyl 10-O-(3-methylbutan-2-yl) decanedioate
CID 91728786
1-O-heptyl 10-O-(3-methylbutan-2-yl) decanedioate
CID 91729437
1-O-decyl 7-O-(5-methoxy-3-methylpentan-2-yl) heptanedioate
CID 91706771
3-O-(3-methylpentan-2-yl) 1-O-pentadecyl propanedioate
CID 91703699
hexadecyl hexadecanoate;propan-2-yl hexadecanoate
CID 160751215
4-O-(3-methylbutan-2-yl) 1-O-nonyl butanedioate
CID 91701849
nonadecyl hexatriacontanoate
CID 168953130
tridecyl icosanoate
CID 54511653
dioctyl pentadecanedioate
CID 87116473
1-O-hexyl 10-O-octyl decanedioate
CID 91729377
decyl tridecanoate
CID 54021367

Frequently Asked Questions

What is the IUPAC name of 7-O-(3-methylpentan-2-yl) 1-O-tridecyl heptanedioate?
The IUPAC name of 7-O-(3-methylpentan-2-yl) 1-O-tridecyl heptanedioate (CID 91718476) is 7-O-(3-methylpentan-2-yl) 1-O-tridecyl heptanedioate.
What is the SMILES notation for 7-O-(3-methylpentan-2-yl) 1-O-tridecyl heptanedioate?
The canonical SMILES for 7-O-(3-methylpentan-2-yl) 1-O-tridecyl heptanedioate is CCCCCCCCCCCCCOC(=O)CCCCCC(=O)OC(C)C(C)CC.
What is the InChIKey of 7-O-(3-methylpentan-2-yl) 1-O-tridecyl heptanedioate?
The InChIKey is LBPVBCZSRJIJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4/c1-5-7-8-9-10-11-12-13-14-15-19-22-29-25(27)20-17-16-18-21-26(28)30-24(4)23(3)6-2/h23-24H,5-22H2,1-4H3.
What are the key properties of 7-O-(3-methylpentan-2-yl) 1-O-tridecyl heptanedioate?
7-O-(3-methylpentan-2-yl) 1-O-tridecyl heptanedioate has a molecular weight of 426.68 g/mol, XLogP of 7.77, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-(3-methylpentan-2-yl) 1-O-tridecyl heptanedioate is sourced from PubChem (CID 91718476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).