2-heptoxy-2-methylbutanoic acid

C12H24O3 — CID 19807820

IUPAC2-heptoxy-2-methylbutanoic acid
SMILESCCCCCCCOC(C)(CC)C(=O)O
InChIInChI=1S/C12H24O3/c1-4-6-7-8-9-10-15-12(3,5-2)11(13)14/h4-10H2,1-3H3,(H,13,14)
InChIKeyKIIPUKSIAGNFOS-UHFFFAOYSA-N
MW216.32 g/mol
LogP3.23
Rot. Bonds9

About 2-heptoxy-2-methylbutanoic acid

2-heptoxy-2-methylbutanoic acid (PubChem CID 19807820) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 2-heptoxy-2-methylbutanoic acid.

Molecular Properties

Compound Name2-heptoxy-2-methylbutanoic acid
PubChem CID19807820
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name2-heptoxy-2-methylbutanoic acid
SMILESCCCCCCCOC(C)(CC)C(=O)O
InChIInChI=1S/C12H24O3/c1-4-6-7-8-9-10-15-12(3,5-2)11(13)14/h4-10H2,1-3H3,(H,13,14)
InChIKeyKIIPUKSIAGNFOS-UHFFFAOYSA-N
XLogP3.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 53.23
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-methyl-2-nonadecoxybutanoic acid
CID 88680932
2-dodecoxy-2-methyltetradecanoic acid
CID 88959462
2-hexoxy-2-methylbutanamide
CID 175435377
4-hydroxy-2-methyl-2-octadecoxypentanoic acid
CID 88607524
2-hexoxy-2-methylpropanoic acid
CID 114989010
2,2-didecoxypropanoic acid
CID 101272673
2-decoxy-2-ethylbutanoic acid
CID 138578040
2-ethoxy-2-methylnonanoic acid
CID 78969453
2-dodecoxy-2-sulfopropanoic acid
CID 174750625
3-hexoxy-3-methylbutan-2-one
CID 164846460
carbonic acid;1-pentoxypentane-1,1-diol
CID 89387830
3-hexoxy-2,2-dimethylpropanoic acid
CID 79622011

Frequently Asked Questions

What is the IUPAC name of 2-heptoxy-2-methylbutanoic acid?
The IUPAC name of 2-heptoxy-2-methylbutanoic acid (CID 19807820) is 2-heptoxy-2-methylbutanoic acid.
What is the SMILES notation for 2-heptoxy-2-methylbutanoic acid?
The canonical SMILES for 2-heptoxy-2-methylbutanoic acid is CCCCCCCOC(C)(CC)C(=O)O.
What is the InChIKey of 2-heptoxy-2-methylbutanoic acid?
The InChIKey is KIIPUKSIAGNFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-4-6-7-8-9-10-15-12(3,5-2)11(13)14/h4-10H2,1-3H3,(H,13,14).
What are the key properties of 2-heptoxy-2-methylbutanoic acid?
2-heptoxy-2-methylbutanoic acid has a molecular weight of 216.32 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptoxy-2-methylbutanoic acid is sourced from PubChem (CID 19807820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).