2-dodecoxy-2-methyltetradecanoic acid

C27H54O3 — CID 88959462

IUPAC2-dodecoxy-2-methyltetradecanoic acid
SMILESCCCCCCCCCCCCOC(C)(CCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C27H54O3/c1-4-6-8-10-12-14-16-18-20-22-24-27(3,26(28)29)30-25-23-21-19-17-15-13-11-9-7-5-2/h4-25H2,1-3H3,(H,28,29)
InChIKeyYXUKYIZUXKOJCT-UHFFFAOYSA-N
MW426.73 g/mol
LogP9.08
Rot. Bonds24

About 2-dodecoxy-2-methyltetradecanoic acid

2-dodecoxy-2-methyltetradecanoic acid (PubChem CID 88959462) has the molecular formula C27H54O3 and a molecular weight of 426.73 g/mol. Its IUPAC name is 2-dodecoxy-2-methyltetradecanoic acid.

Molecular Properties

Compound Name2-dodecoxy-2-methyltetradecanoic acid
PubChem CID88959462
Molecular FormulaC27H54O3
Molecular Weight426.73 g/mol
Exact Mass426.41
IUPAC Name2-dodecoxy-2-methyltetradecanoic acid
SMILESCCCCCCCCCCCCOC(C)(CCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C27H54O3/c1-4-6-8-10-12-14-16-18-20-22-24-27(3,26(28)29)30-25-23-21-19-17-15-13-11-9-7-5-2/h4-25H2,1-3H3,(H,28,29)
InChIKeyYXUKYIZUXKOJCT-UHFFFAOYSA-N
XLogP9.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 59.08
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-ethoxy-2-methylnonanoic acid
CID 78969453
2-methyl-2-nonadecoxybutanoic acid
CID 88680932
2-heptoxy-2-methylbutanoic acid
CID 19807820
4-hydroxy-2-methyl-2-octadecoxypentanoic acid
CID 88607524
2-hexoxy-2-methylpropanoic acid
CID 114989010
2,2-didecoxypropanoic acid
CID 101272673
2-butoxy-2-ethyloctadecanoic acid
CID 87089567
2-hexoxy-2-methylbutanamide
CID 175435377
2-dodecoxy-2-dodecyltetradecanethioic S-acid
CID 88774756
2-(3-hydroxybutan-2-yloxy)-2-methyloctanoic acid
CID 103377742
2-hexoxy-2-octylbutanedioic acid
CID 54422145
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339

Frequently Asked Questions

What is the IUPAC name of 2-dodecoxy-2-methyltetradecanoic acid?
The IUPAC name of 2-dodecoxy-2-methyltetradecanoic acid (CID 88959462) is 2-dodecoxy-2-methyltetradecanoic acid.
What is the SMILES notation for 2-dodecoxy-2-methyltetradecanoic acid?
The canonical SMILES for 2-dodecoxy-2-methyltetradecanoic acid is CCCCCCCCCCCCOC(C)(CCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-dodecoxy-2-methyltetradecanoic acid?
The InChIKey is YXUKYIZUXKOJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O3/c1-4-6-8-10-12-14-16-18-20-22-24-27(3,26(28)29)30-25-23-21-19-17-15-13-11-9-7-5-2/h4-25H2,1-3H3,(H,28,29).
What are the key properties of 2-dodecoxy-2-methyltetradecanoic acid?
2-dodecoxy-2-methyltetradecanoic acid has a molecular weight of 426.73 g/mol, XLogP of 9.08, 24 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecoxy-2-methyltetradecanoic acid is sourced from PubChem (CID 88959462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).