2-methylpentan-3-yl 3,13-dimethylpentadecanoate

C23H46O2 — CID 74936124

IUPAC2-methylpentan-3-yl 3,13-dimethylpentadecanoate
SMILESCCC(C)CCCCCCCCCC(C)CC(=O)OC(CC)C(C)C
InChIInChI=1S/C23H46O2/c1-7-20(5)16-14-12-10-9-11-13-15-17-21(6)18-23(24)25-22(8-2)19(3)4/h19-22H,7-18H2,1-6H3
InChIKeyAJQJSPMMDNUUDH-UHFFFAOYSA-N
MW354.62 g/mol
LogP7.55
Rot. Bonds16

About 2-methylpentan-3-yl 3,13-dimethylpentadecanoate

2-methylpentan-3-yl 3,13-dimethylpentadecanoate (PubChem CID 74936124) has the molecular formula C23H46O2 and a molecular weight of 354.62 g/mol. Its IUPAC name is 2-methylpentan-3-yl 3,13-dimethylpentadecanoate.

Molecular Properties

Compound Name2-methylpentan-3-yl 3,13-dimethylpentadecanoate
PubChem CID74936124
Molecular FormulaC23H46O2
Molecular Weight354.62 g/mol
Exact Mass354.35
IUPAC Name2-methylpentan-3-yl 3,13-dimethylpentadecanoate
SMILESCCC(C)CCCCCCCCCC(C)CC(=O)OC(CC)C(C)C
InChIInChI=1S/C23H46O2/c1-7-20(5)16-14-12-10-9-11-13-15-17-21(6)18-23(24)25-22(8-2)19(3)4/h19-22H,7-18H2,1-6H3
InChIKeyAJQJSPMMDNUUDH-UHFFFAOYSA-N
XLogP7.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.62
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpentan-3-yl 3,13-dimethylpentadecanoate?
The IUPAC name of 2-methylpentan-3-yl 3,13-dimethylpentadecanoate (CID 74936124) is 2-methylpentan-3-yl 3,13-dimethylpentadecanoate.
What is the SMILES notation for 2-methylpentan-3-yl 3,13-dimethylpentadecanoate?
The canonical SMILES for 2-methylpentan-3-yl 3,13-dimethylpentadecanoate is CCC(C)CCCCCCCCCC(C)CC(=O)OC(CC)C(C)C.
What is the InChIKey of 2-methylpentan-3-yl 3,13-dimethylpentadecanoate?
The InChIKey is AJQJSPMMDNUUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O2/c1-7-20(5)16-14-12-10-9-11-13-15-17-21(6)18-23(24)25-22(8-2)19(3)4/h19-22H,7-18H2,1-6H3.
What are the key properties of 2-methylpentan-3-yl 3,13-dimethylpentadecanoate?
2-methylpentan-3-yl 3,13-dimethylpentadecanoate has a molecular weight of 354.62 g/mol, XLogP of 7.55, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentan-3-yl 3,13-dimethylpentadecanoate is sourced from PubChem (CID 74936124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).