2-(7,7-dimethyloctanoyloxy)acetic acid

C12H22O4 — CID 159639986

IUPAC2-(7,7-dimethyloctanoyloxy)acetic acid
SMILESCC(C)(C)CCCCCC(=O)OCC(=O)O
InChIInChI=1S/C12H22O4/c1-12(2,3)8-6-4-5-7-11(15)16-9-10(13)14/h4-9H2,1-3H3,(H,13,14)
InChIKeyMQFOTGXFCBTOLV-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.61
Rot. Bonds7

About 2-(7,7-dimethyloctanoyloxy)acetic acid

2-(7,7-dimethyloctanoyloxy)acetic acid (PubChem CID 159639986) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 2-(7,7-dimethyloctanoyloxy)acetic acid.

Molecular Properties

Compound Name2-(7,7-dimethyloctanoyloxy)acetic acid
PubChem CID159639986
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name2-(7,7-dimethyloctanoyloxy)acetic acid
SMILESCC(C)(C)CCCCCC(=O)OCC(=O)O
InChIInChI=1S/C12H22O4/c1-12(2,3)8-6-4-5-7-11(15)16-9-10(13)14/h4-9H2,1-3H3,(H,13,14)
InChIKeyMQFOTGXFCBTOLV-UHFFFAOYSA-N
XLogP2.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.61
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

5-(6,6-dimethylheptoxy)-5-oxopentanoic acid
CID 154349914
amino 7,7-dimethyloctanoate
CID 156697995
2-nonanoyloxyacetic acid
CID 19734907
2-undecanoyloxyacetic acid
CID 88767061
2-tetracosanoyloxyacetic acid
CID 88765616
9,9-dimethyldecanoyl 9,9-dimethyldecanoate
CID 141055153
prop-2-enyl 7,7-dimethyloctanoate
CID 87357056
2-methylpropyl 7,7-dimethyloctanoate
CID 118937193
cerium;6,6-dimethylheptanoic acid;bis(8,8-dimethylnonanoic acid)
CID 56844010
6,6-dimethylheptanoic acid;8,8-dimethylnonanoic acid;zinc
CID 56844104
6,6-dimethylheptanoic acid;7,7-dimethyloctanoic acid;iron
CID 56841408
alumane;7,7-dimethyloctanoic acid
CID 174339298

Frequently Asked Questions

What is the IUPAC name of 2-(7,7-dimethyloctanoyloxy)acetic acid?
The IUPAC name of 2-(7,7-dimethyloctanoyloxy)acetic acid (CID 159639986) is 2-(7,7-dimethyloctanoyloxy)acetic acid.
What is the SMILES notation for 2-(7,7-dimethyloctanoyloxy)acetic acid?
The canonical SMILES for 2-(7,7-dimethyloctanoyloxy)acetic acid is CC(C)(C)CCCCCC(=O)OCC(=O)O.
What is the InChIKey of 2-(7,7-dimethyloctanoyloxy)acetic acid?
The InChIKey is MQFOTGXFCBTOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-12(2,3)8-6-4-5-7-11(15)16-9-10(13)14/h4-9H2,1-3H3,(H,13,14).
What are the key properties of 2-(7,7-dimethyloctanoyloxy)acetic acid?
2-(7,7-dimethyloctanoyloxy)acetic acid has a molecular weight of 230.30 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7-dimethyloctanoyloxy)acetic acid is sourced from PubChem (CID 159639986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).