4-O-(5-methylhexan-2-yl) 1-O-tridecyl butanedioate

C24H46O4 — CID 91710549

IUPAC4-O-(5-methylhexan-2-yl) 1-O-tridecyl butanedioate
SMILESCCCCCCCCCCCCCOC(=O)CCC(=O)OC(C)CCC(C)C
InChIInChI=1S/C24H46O4/c1-5-6-7-8-9-10-11-12-13-14-15-20-27-23(25)18-19-24(26)28-22(4)17-16-21(2)3/h21-22H,5-20H2,1-4H3
InChIKeyWSVZGBXSHDHDIB-UHFFFAOYSA-N
MW398.63 g/mol
LogP6.99
Rot. Bonds19

About 4-O-(5-methylhexan-2-yl) 1-O-tridecyl butanedioate

4-O-(5-methylhexan-2-yl) 1-O-tridecyl butanedioate (PubChem CID 91710549) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is 4-O-(5-methylhexan-2-yl) 1-O-tridecyl butanedioate.

Molecular Properties

Compound Name4-O-(5-methylhexan-2-yl) 1-O-tridecyl butanedioate
PubChem CID91710549
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name4-O-(5-methylhexan-2-yl) 1-O-tridecyl butanedioate
SMILESCCCCCCCCCCCCCOC(=O)CCC(=O)OC(C)CCC(C)C
InChIInChI=1S/C24H46O4/c1-5-6-7-8-9-10-11-12-13-14-15-20-27-23(25)18-19-24(26)28-22(4)17-16-21(2)3/h21-22H,5-20H2,1-4H3
InChIKeyWSVZGBXSHDHDIB-UHFFFAOYSA-N
XLogP6.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 56.99
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

4-O-(6-methylheptan-2-yl) 1-O-octadecyl butanedioate
CID 91710544
4-O-decan-2-yl 1-O-tetradecyl butanedioate
CID 91710519
1-O-dodecyl 4-O-hexan-2-yl butanedioate
CID 91702276
1-O-decyl 5-O-hexan-2-yl pentanedioate
CID 91707867
5-O-octan-2-yl 1-O-octyl pentanedioate
CID 91706142
6-O-heptan-2-yl 1-O-undecyl hexanedioate
CID 87947854
6-O-octan-2-yl 1-O-tetradecyl hexanedioate
CID 91714170
5-nonanoyloxyhexyl nonanoate
CID 87588182
5-O-heptan-2-yl 1-O-tetradecyl pentanedioate
CID 91707759
1-O-dodecyl 6-O-hexan-2-yl hexanedioate
CID 91714154
4-O-(4-methylpentan-2-yl) 1-O-nonyl butanedioate
CID 91701966
5-hexanoyloxyhexyl hexanoate
CID 102240365

Frequently Asked Questions

What is the IUPAC name of 4-O-(5-methylhexan-2-yl) 1-O-tridecyl butanedioate?
The IUPAC name of 4-O-(5-methylhexan-2-yl) 1-O-tridecyl butanedioate (CID 91710549) is 4-O-(5-methylhexan-2-yl) 1-O-tridecyl butanedioate.
What is the SMILES notation for 4-O-(5-methylhexan-2-yl) 1-O-tridecyl butanedioate?
The canonical SMILES for 4-O-(5-methylhexan-2-yl) 1-O-tridecyl butanedioate is CCCCCCCCCCCCCOC(=O)CCC(=O)OC(C)CCC(C)C.
What is the InChIKey of 4-O-(5-methylhexan-2-yl) 1-O-tridecyl butanedioate?
The InChIKey is WSVZGBXSHDHDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-5-6-7-8-9-10-11-12-13-14-15-20-27-23(25)18-19-24(26)28-22(4)17-16-21(2)3/h21-22H,5-20H2,1-4H3.
What are the key properties of 4-O-(5-methylhexan-2-yl) 1-O-tridecyl butanedioate?
4-O-(5-methylhexan-2-yl) 1-O-tridecyl butanedioate has a molecular weight of 398.63 g/mol, XLogP of 6.99, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(5-methylhexan-2-yl) 1-O-tridecyl butanedioate is sourced from PubChem (CID 91710549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).