propan-2-yl 12-methyltetradecanoate

C18H36O2 — CID 91693380

IUPACpropan-2-yl 12-methyltetradecanoate
SMILESCCC(C)CCCCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C18H36O2/c1-5-17(4)14-12-10-8-6-7-9-11-13-15-18(19)20-16(2)3/h16-17H,5-15H2,1-4H3
InChIKeySUHIRVBNEXOZRO-UHFFFAOYSA-N
MW284.48 g/mol
LogP5.89
Rot. Bonds13

About propan-2-yl 12-methyltetradecanoate

propan-2-yl 12-methyltetradecanoate (PubChem CID 91693380) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is propan-2-yl 12-methyltetradecanoate.

Molecular Properties

Compound Namepropan-2-yl 12-methyltetradecanoate
PubChem CID91693380
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Namepropan-2-yl 12-methyltetradecanoate
SMILESCCC(C)CCCCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C18H36O2/c1-5-17(4)14-12-10-8-6-7-9-11-13-15-18(19)20-16(2)3/h16-17H,5-15H2,1-4H3
InChIKeySUHIRVBNEXOZRO-UHFFFAOYSA-N
XLogP5.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 55.89
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 propan-2-yl 12-methyltetradecanoate?
The IUPAC name of propan-2-yl 12-methyltetradecanoate (CID 91693380) is propan-2-yl 12-methyltetradecanoate.
What is the SMILES notation for propan-2-yl 12-methyltetradecanoate?
The canonical SMILES for propan-2-yl 12-methyltetradecanoate is CCC(C)CCCCCCCCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 12-methyltetradecanoate?
The InChIKey is SUHIRVBNEXOZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-5-17(4)14-12-10-8-6-7-9-11-13-15-18(19)20-16(2)3/h16-17H,5-15H2,1-4H3.
What are the key properties of propan-2-yl 12-methyltetradecanoate?
propan-2-yl 12-methyltetradecanoate has a molecular weight of 284.48 g/mol, XLogP of 5.89, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 12-methyltetradecanoate is sourced from PubChem (CID 91693380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).