14-methylpentadecyl tetradecanoate

C30H60O2 — CID 16730121

IUPAC14-methylpentadecyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C30H60O2/c1-4-5-6-7-8-9-11-15-18-21-24-27-30(31)32-28-25-22-19-16-13-10-12-14-17-20-23-26-29(2)3/h29H,4-28H2,1-3H3
InChIKeyYICVJSOYNBZJAK-UHFFFAOYSA-N
MW452.81 g/mol
LogP10.57
Rot. Bonds26

About 14-methylpentadecyl tetradecanoate

14-methylpentadecyl tetradecanoate (PubChem CID 16730121) has the molecular formula C30H60O2 and a molecular weight of 452.81 g/mol. Its IUPAC name is 14-methylpentadecyl tetradecanoate.

Molecular Properties

Compound Name14-methylpentadecyl tetradecanoate
PubChem CID16730121
Molecular FormulaC30H60O2
Molecular Weight452.81 g/mol
Exact Mass452.46
IUPAC Name14-methylpentadecyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C30H60O2/c1-4-5-6-7-8-9-11-15-18-21-24-27-30(31)32-28-25-22-19-16-13-10-12-14-17-20-23-26-29(2)3/h29H,4-28H2,1-3H3
InChIKeyYICVJSOYNBZJAK-UHFFFAOYSA-N
XLogP10.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.81
LogP ≤ 510.57
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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Related Compounds

Bis(2-ethylhexyl) adipate
CID 7641
Dibutyl Sebacate
CID 7986
Ethyl Myristate
CID 31283
Ethyl cyclohexanoate
CID 18686
Cetyl Palmitate
CID 10889
Ethyl stearate
CID 8122
Ethyl pentadecanoate
CID 38762
Butyl Stearate
CID 31278
Ethyl palmitate
CID 12366
Cetyl Stearate
CID 70924
3-Methylbutyl octanoate
CID 16255
Ethyl cyclohexane propionate
CID 61466

Frequently Asked Questions

What is the IUPAC name of 14-methylpentadecyl tetradecanoate?
The IUPAC name of 14-methylpentadecyl tetradecanoate (CID 16730121) is 14-methylpentadecyl tetradecanoate.
What is the SMILES notation for 14-methylpentadecyl tetradecanoate?
The canonical SMILES for 14-methylpentadecyl tetradecanoate is CCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 14-methylpentadecyl tetradecanoate?
The InChIKey is YICVJSOYNBZJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60O2/c1-4-5-6-7-8-9-11-15-18-21-24-27-30(31)32-28-25-22-19-16-13-10-12-14-17-20-23-26-29(2)3/h29H,4-28H2,1-3H3.
What are the key properties of 14-methylpentadecyl tetradecanoate?
14-methylpentadecyl tetradecanoate has a molecular weight of 452.81 g/mol, XLogP of 10.57, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methylpentadecyl tetradecanoate is sourced from PubChem (CID 16730121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).