7-methoxy-3,3-dimethylheptanoic acid

C10H20O3 — CID 104650863

IUPAC7-methoxy-3,3-dimethylheptanoic acid
SMILESCOCCCCC(C)(C)CC(=O)O
InChIInChI=1S/C10H20O3/c1-10(2,8-9(11)12)6-4-5-7-13-3/h4-8H2,1-3H3,(H,11,12)
InChIKeyHLAYJNRVCXCXMA-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.30
Rot. Bonds7

About 7-methoxy-3,3-dimethylheptanoic acid

7-methoxy-3,3-dimethylheptanoic acid (PubChem CID 104650863) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is 7-methoxy-3,3-dimethylheptanoic acid.

Molecular Properties

Compound Name7-methoxy-3,3-dimethylheptanoic acid
PubChem CID104650863
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name7-methoxy-3,3-dimethylheptanoic acid
SMILESCOCCCCC(C)(C)CC(=O)O
InChIInChI=1S/C10H20O3/c1-10(2,8-9(11)12)6-4-5-7-13-3/h4-8H2,1-3H3,(H,11,12)
InChIKeyHLAYJNRVCXCXMA-UHFFFAOYSA-N
XLogP2.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.30
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

8-methoxy-4,4-dimethyloctan-2-one
CID 21344820
7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptanoic acid
CID 22606779
3,3-dimethyloctanoic acid
CID 20501381
3,3-dimethylnonanoic acid
CID 5282685
6-methoxy-2,2-dimethylhexan-1-amine
CID 104649285
14-(1-hydroxyethoxy)-3,3,14-trimethylpentadecanoic acid
CID 89041280
methyl 7-[3-(7-methoxy-5,5-dimethyl-7-oxoheptoxy)propoxy]-3,3-dimethylheptanoate
CID 21303575
8,9-bis(methoxycarbonyl)-3,3-dimethylhexadecanedioic acid
CID 139829169
6-methoxy-2-methyl-2-(methylcarbamoyl)hexanoic acid
CID 114900096
8-(6-carboxy-5,5-dimethylhexyl)sulfanyl-4,4-dimethyloctanoic acid
CID 22743146
methyl 5-methoxy-3,3-dimethylpentanoate
CID 153309889
3,3-dimethyl-15-phenylpentadecanoic acid
CID 2737130

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3,3-dimethylheptanoic acid?
The IUPAC name of 7-methoxy-3,3-dimethylheptanoic acid (CID 104650863) is 7-methoxy-3,3-dimethylheptanoic acid.
What is the SMILES notation for 7-methoxy-3,3-dimethylheptanoic acid?
The canonical SMILES for 7-methoxy-3,3-dimethylheptanoic acid is COCCCCC(C)(C)CC(=O)O.
What is the InChIKey of 7-methoxy-3,3-dimethylheptanoic acid?
The InChIKey is HLAYJNRVCXCXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-10(2,8-9(11)12)6-4-5-7-13-3/h4-8H2,1-3H3,(H,11,12).
What are the key properties of 7-methoxy-3,3-dimethylheptanoic acid?
7-methoxy-3,3-dimethylheptanoic acid has a molecular weight of 188.27 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3,3-dimethylheptanoic acid is sourced from PubChem (CID 104650863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).