3-cycloheptyl-3-methoxybutanoic acid

C12H22O3 — CID 105467922

IUPAC3-cycloheptyl-3-methoxybutanoic acid
SMILESCOC(C)(CC(=O)O)C1CCCCCC1
InChIInChI=1S/C12H22O3/c1-12(15-2,9-11(13)14)10-7-5-3-4-6-8-10/h10H,3-9H2,1-2H3,(H,13,14)
InChIKeyPGTXXUBOQFOWTP-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.84
Rot. Bonds4

About 3-cycloheptyl-3-methoxybutanoic acid

3-cycloheptyl-3-methoxybutanoic acid (PubChem CID 105467922) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 3-cycloheptyl-3-methoxybutanoic acid.

Molecular Properties

Compound Name3-cycloheptyl-3-methoxybutanoic acid
PubChem CID105467922
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name3-cycloheptyl-3-methoxybutanoic acid
SMILESCOC(C)(CC(=O)O)C1CCCCCC1
InChIInChI=1S/C12H22O3/c1-12(15-2,9-11(13)14)10-7-5-3-4-6-8-10/h10H,3-9H2,1-2H3,(H,13,14)
InChIKeyPGTXXUBOQFOWTP-UHFFFAOYSA-N
XLogP2.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

alpha-Ethyl-1-hydroxycyclohexaneacetic acid
CID 72065
Cyclobutoic Acid
CID 71889
(2s,3r)-2-Hexyl-3-Hydroxynonanoic Acid
CID 53308656
(2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoic acid
CID 14753158
2-(1-Hydroxycycloheptyl)acetic acid
CID 54593086
4-(Methoxycarbonyl)cycloheptane-1-carboxylic acid
CID 132371407
Trethocanoic Acid
CID 3081922
methyl (2S,3R)-3-hydroxy-2-methyldecanoate
CID 10376018
Ethyl alpha-ethyl-1-hydroxycyclohexaneacetate
CID 103503
Ethyl 3-hydroxy-3-methyloctanoate
CID 3020787
(3S,4S)-3-hydroxy-4-methyldecanoic acid
CID 70679119
Ethyl 2-(1-hydroxycyclohexyl)propanoate
CID 298865

Frequently Asked Questions

What is the IUPAC name of 3-cycloheptyl-3-methoxybutanoic acid?
The IUPAC name of 3-cycloheptyl-3-methoxybutanoic acid (CID 105467922) is 3-cycloheptyl-3-methoxybutanoic acid.
What is the SMILES notation for 3-cycloheptyl-3-methoxybutanoic acid?
The canonical SMILES for 3-cycloheptyl-3-methoxybutanoic acid is COC(C)(CC(=O)O)C1CCCCCC1.
What is the InChIKey of 3-cycloheptyl-3-methoxybutanoic acid?
The InChIKey is PGTXXUBOQFOWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-12(15-2,9-11(13)14)10-7-5-3-4-6-8-10/h10H,3-9H2,1-2H3,(H,13,14).
What are the key properties of 3-cycloheptyl-3-methoxybutanoic acid?
3-cycloheptyl-3-methoxybutanoic acid has a molecular weight of 214.30 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cycloheptyl-3-methoxybutanoic acid is sourced from PubChem (CID 105467922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).