2-hexadecyl-3-methoxycarbonyl-2-methylnonadecanoic acid

C38H74O4 — CID 141433340

IUPAC2-hexadecyl-3-methoxycarbonyl-2-methylnonadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(C(=O)OC)C(C)(CCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C38H74O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(36(39)42-4)38(3,37(40)41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h35H,5-34H2,1-4H3,(H,40,41)
InChIKeyBTWVKVZVLIGAMQ-UHFFFAOYSA-N
MW595.01 g/mol
LogP12.61
Rot. Bonds33

About 2-hexadecyl-3-methoxycarbonyl-2-methylnonadecanoic acid

2-hexadecyl-3-methoxycarbonyl-2-methylnonadecanoic acid (PubChem CID 141433340) has the molecular formula C38H74O4 and a molecular weight of 595.01 g/mol. Its IUPAC name is 2-hexadecyl-3-methoxycarbonyl-2-methylnonadecanoic acid.

Molecular Properties

Compound Name2-hexadecyl-3-methoxycarbonyl-2-methylnonadecanoic acid
PubChem CID141433340
Molecular FormulaC38H74O4
Molecular Weight595.01 g/mol
Exact Mass594.56
IUPAC Name2-hexadecyl-3-methoxycarbonyl-2-methylnonadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(C(=O)OC)C(C)(CCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C38H74O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(36(39)42-4)38(3,37(40)41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h35H,5-34H2,1-4H3,(H,40,41)
InChIKeyBTWVKVZVLIGAMQ-UHFFFAOYSA-N
XLogP12.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.01
LogP ≤ 512.61
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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Related Compounds

(10Z,13Z)-2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-methoxycarbonyl-2-methylnonadeca-10,13-dienoic acid
CID 141433341
methyl 2-undecyltridecanoate
CID 176610383
dimethyl 2-(2-methyloctan-2-yl)propanedioate
CID 137470505
methyl 2-propyltetradecanoate
CID 174361538
dimethyl 2-dodecylpropanedioate
CID 158514957
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
methyl (2S)-2-aminooctanoate;2,2,2-trifluoroacetic acid
CID 25131812
methyl 2-propan-2-yltetradecanoate
CID 118450856
2,3-dihexyl-2-hydroxybutanedioic acid
CID 22274742
2-hydroxy-2,3-dioctylbutanedioic acid
CID 22376992
3-ethyl-2-methyl-2-(5-methylhexyl)decanoic acid
CID 151889594
methyl (2R)-2-methyltetradecanoate
CID 163045577

Frequently Asked Questions

What is the IUPAC name of 2-hexadecyl-3-methoxycarbonyl-2-methylnonadecanoic acid?
The IUPAC name of 2-hexadecyl-3-methoxycarbonyl-2-methylnonadecanoic acid (CID 141433340) is 2-hexadecyl-3-methoxycarbonyl-2-methylnonadecanoic acid.
What is the SMILES notation for 2-hexadecyl-3-methoxycarbonyl-2-methylnonadecanoic acid?
The canonical SMILES for 2-hexadecyl-3-methoxycarbonyl-2-methylnonadecanoic acid is CCCCCCCCCCCCCCCCC(C(=O)OC)C(C)(CCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-hexadecyl-3-methoxycarbonyl-2-methylnonadecanoic acid?
The InChIKey is BTWVKVZVLIGAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(36(39)42-4)38(3,37(40)41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h35H,5-34H2,1-4H3,(H,40,41).
What are the key properties of 2-hexadecyl-3-methoxycarbonyl-2-methylnonadecanoic acid?
2-hexadecyl-3-methoxycarbonyl-2-methylnonadecanoic acid has a molecular weight of 595.01 g/mol, XLogP of 12.61, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecyl-3-methoxycarbonyl-2-methylnonadecanoic acid is sourced from PubChem (CID 141433340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).