5-O-(3-methylbutyl) 1-O-tridecyl pentanedioate

C23H44O4 — CID 91708740

IUPAC5-O-(3-methylbutyl) 1-O-tridecyl pentanedioate
SMILESCCCCCCCCCCCCCOC(=O)CCCC(=O)OCCC(C)C
InChIInChI=1S/C23H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-19-26-22(24)16-15-17-23(25)27-20-18-21(2)3/h21H,4-20H2,1-3H3
InChIKeyTXQHHSLVJWQUHM-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.60
Rot. Bonds19

About 5-O-(3-methylbutyl) 1-O-tridecyl pentanedioate

5-O-(3-methylbutyl) 1-O-tridecyl pentanedioate (PubChem CID 91708740) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is 5-O-(3-methylbutyl) 1-O-tridecyl pentanedioate.

Molecular Properties

Compound Name5-O-(3-methylbutyl) 1-O-tridecyl pentanedioate
PubChem CID91708740
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name5-O-(3-methylbutyl) 1-O-tridecyl pentanedioate
SMILESCCCCCCCCCCCCCOC(=O)CCCC(=O)OCCC(C)C
InChIInChI=1S/C23H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-19-26-22(24)16-15-17-23(25)27-20-18-21(2)3/h21H,4-20H2,1-3H3
InChIKeyTXQHHSLVJWQUHM-UHFFFAOYSA-N
XLogP6.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.60
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

6-O-(3-methylbutyl) 1-O-nonadecyl hexanedioate
CID 91713897
1-O-hexadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695964
1-O-heptadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695965
3-methylbutyl tetradecanoate;tetradecane
CID 174806569
3-methylbutyl nonadecanoate
CID 139899156
1-O-heptyl 6-O-(4-methylpentyl) hexanedioate
CID 91714018
bis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate
CID 158265833
9-methyldecyl tridecanoate
CID 139914424
9-methyldecyl decanoate
CID 139914420
36-methylheptatriacontyl dodecanoate
CID 170564142
decyl 16-methylheptadecanoate
CID 3024804
6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate
CID 152566487

Frequently Asked Questions

What is the IUPAC name of 5-O-(3-methylbutyl) 1-O-tridecyl pentanedioate?
The IUPAC name of 5-O-(3-methylbutyl) 1-O-tridecyl pentanedioate (CID 91708740) is 5-O-(3-methylbutyl) 1-O-tridecyl pentanedioate.
What is the SMILES notation for 5-O-(3-methylbutyl) 1-O-tridecyl pentanedioate?
The canonical SMILES for 5-O-(3-methylbutyl) 1-O-tridecyl pentanedioate is CCCCCCCCCCCCCOC(=O)CCCC(=O)OCCC(C)C.
What is the InChIKey of 5-O-(3-methylbutyl) 1-O-tridecyl pentanedioate?
The InChIKey is TXQHHSLVJWQUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-19-26-22(24)16-15-17-23(25)27-20-18-21(2)3/h21H,4-20H2,1-3H3.
What are the key properties of 5-O-(3-methylbutyl) 1-O-tridecyl pentanedioate?
5-O-(3-methylbutyl) 1-O-tridecyl pentanedioate has a molecular weight of 384.60 g/mol, XLogP of 6.60, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(3-methylbutyl) 1-O-tridecyl pentanedioate is sourced from PubChem (CID 91708740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).