2-(2-methoxyhexadecyl)icosanoic acid

C37H74O3 — CID 70192088

IUPAC2-(2-methoxyhexadecyl)icosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(CC(CCCCCCCCCCCCCC)OC)C(=O)O
InChIInChI=1S/C37H74O3/c1-4-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-35(37(38)39)34-36(40-3)33-31-29-27-25-23-17-15-13-11-9-7-5-2/h35-36H,4-34H2,1-3H3,(H,38,39)
InChIKeyLSHWHPSGWKFPIP-UHFFFAOYSA-N
MW567.00 g/mol
LogP12.84
Rot. Bonds34

About 2-(2-methoxyhexadecyl)icosanoic acid

2-(2-methoxyhexadecyl)icosanoic acid (PubChem CID 70192088) has the molecular formula C37H74O3 and a molecular weight of 567.00 g/mol. Its IUPAC name is 2-(2-methoxyhexadecyl)icosanoic acid.

Molecular Properties

Compound Name2-(2-methoxyhexadecyl)icosanoic acid
PubChem CID70192088
Molecular FormulaC37H74O3
Molecular Weight567.00 g/mol
Exact Mass566.56
IUPAC Name2-(2-methoxyhexadecyl)icosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(CC(CCCCCCCCCCCCCC)OC)C(=O)O
InChIInChI=1S/C37H74O3/c1-4-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-35(37(38)39)34-36(40-3)33-31-29-27-25-23-17-15-13-11-9-7-5-2/h35-36H,4-34H2,1-3H3,(H,38,39)
InChIKeyLSHWHPSGWKFPIP-UHFFFAOYSA-N
XLogP12.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.00
LogP ≤ 512.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-nonyl-4-tridecylpentanedioic acid
CID 87929882
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
(2S)-2-heptyldecanoic acid
CID 171991627
2-dodecyloctacosanoic acid
CID 90897371
2-dodecyldotriacontanoic acid
CID 90853745
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625
2-hexylnonanoic acid
CID 18521424

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyhexadecyl)icosanoic acid?
The IUPAC name of 2-(2-methoxyhexadecyl)icosanoic acid (CID 70192088) is 2-(2-methoxyhexadecyl)icosanoic acid.
What is the SMILES notation for 2-(2-methoxyhexadecyl)icosanoic acid?
The canonical SMILES for 2-(2-methoxyhexadecyl)icosanoic acid is CCCCCCCCCCCCCCCCCCC(CC(CCCCCCCCCCCCCC)OC)C(=O)O.
What is the InChIKey of 2-(2-methoxyhexadecyl)icosanoic acid?
The InChIKey is LSHWHPSGWKFPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H74O3/c1-4-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-35(37(38)39)34-36(40-3)33-31-29-27-25-23-17-15-13-11-9-7-5-2/h35-36H,4-34H2,1-3H3,(H,38,39).
What are the key properties of 2-(2-methoxyhexadecyl)icosanoic acid?
2-(2-methoxyhexadecyl)icosanoic acid has a molecular weight of 567.00 g/mol, XLogP of 12.84, 34 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyhexadecyl)icosanoic acid is sourced from PubChem (CID 70192088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).