methyl 3-acetamido-12-methyltetradecanoate

C18H35NO3 — CID 568420

IUPACmethyl 3-acetamido-12-methyltetradecanoate
SMILESCCC(C)CCCCCCCCC(CC(=O)OC)NC(C)=O
InChIInChI=1S/C18H35NO3/c1-5-15(2)12-10-8-6-7-9-11-13-17(19-16(3)20)14-18(21)22-4/h15,17H,5-14H2,1-4H3,(H,19,20)
InChIKeyIFRZPHIIJHVNIK-UHFFFAOYSA-N
MW313.48 g/mol
LogP4.22
Rot. Bonds13

About methyl 3-acetamido-12-methyltetradecanoate

methyl 3-acetamido-12-methyltetradecanoate (PubChem CID 568420) has the molecular formula C18H35NO3 and a molecular weight of 313.48 g/mol. Its IUPAC name is methyl 3-acetamido-12-methyltetradecanoate.

Molecular Properties

Compound Namemethyl 3-acetamido-12-methyltetradecanoate
PubChem CID568420
Molecular FormulaC18H35NO3
Molecular Weight313.48 g/mol
Exact Mass313.26
IUPAC Namemethyl 3-acetamido-12-methyltetradecanoate
SMILESCCC(C)CCCCCCCCC(CC(=O)OC)NC(C)=O
InChIInChI=1S/C18H35NO3/c1-5-15(2)12-10-8-6-7-9-11-13-17(19-16(3)20)14-18(21)22-4/h15,17H,5-14H2,1-4H3,(H,19,20)
InChIKeyIFRZPHIIJHVNIK-UHFFFAOYSA-N
XLogP4.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.48
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 methyl 3-acetamido-12-methyltetradecanoate?
The IUPAC name of methyl 3-acetamido-12-methyltetradecanoate (CID 568420) is methyl 3-acetamido-12-methyltetradecanoate.
What is the SMILES notation for methyl 3-acetamido-12-methyltetradecanoate?
The canonical SMILES for methyl 3-acetamido-12-methyltetradecanoate is CCC(C)CCCCCCCCC(CC(=O)OC)NC(C)=O.
What is the InChIKey of methyl 3-acetamido-12-methyltetradecanoate?
The InChIKey is IFRZPHIIJHVNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO3/c1-5-15(2)12-10-8-6-7-9-11-13-17(19-16(3)20)14-18(21)22-4/h15,17H,5-14H2,1-4H3,(H,19,20).
What are the key properties of methyl 3-acetamido-12-methyltetradecanoate?
methyl 3-acetamido-12-methyltetradecanoate has a molecular weight of 313.48 g/mol, XLogP of 4.22, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-12-methyltetradecanoate is sourced from PubChem (CID 568420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).