3,3-dimethoxy-1-methylcyclopentane-1-carboxylic acid

C9H16O4 — CID 59888740

IUPAC3,3-dimethoxy-1-methylcyclopentane-1-carboxylic acid
SMILESCOC1(OC)CCC(C)(C(=O)O)C1
InChIInChI=1S/C9H16O4/c1-8(7(10)11)4-5-9(6-8,12-2)13-3/h4-6H2,1-3H3,(H,10,11)
InChIKeyCHSDDUVBEWOGRQ-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.25
Rot. Bonds3

About 3,3-dimethoxy-1-methylcyclopentane-1-carboxylic acid

3,3-dimethoxy-1-methylcyclopentane-1-carboxylic acid (PubChem CID 59888740) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 3,3-dimethoxy-1-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3,3-dimethoxy-1-methylcyclopentane-1-carboxylic acid
PubChem CID59888740
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name3,3-dimethoxy-1-methylcyclopentane-1-carboxylic acid
SMILESCOC1(OC)CCC(C)(C(=O)O)C1
InChIInChI=1S/C9H16O4/c1-8(7(10)11)4-5-9(6-8,12-2)13-3/h4-6H2,1-3H3,(H,10,11)
InChIKeyCHSDDUVBEWOGRQ-UHFFFAOYSA-N
XLogP1.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Methyl 3,3-dimethoxy-1-(2-oxoethyl)cyclopentane-1-carboxylate
CID 134841247
8,8-dimethyl-6,10-dioxaspiro[4.5]decane-2-carboxylic Acid
CID 11535852
Methyl 3,3-dimethoxycyclopentanecarboxylate
CID 12347356
(3R)-8,8-dimethyl-6,10-dioxaspiro[4.5]decane-3-carboxylic acid
CID 15227852
3-(Methoxymethoxy)cyclopentane-1-carboxylic acid
CID 19804660
Methyl 1-isopropyl-3,3-dimethoxycyclopentane-1-carboxylate
CID 23533666
trans-methyl (1S,3R)-3-hydroxy-1-propylcyclopentane-1-carboxylate
CID 53826038
Tert-butyl 1-(1-hydroxyethyl)-3,3-dimethoxycyclopentanecarboxylate
CID 57880496
3-(2,2-Dimethylbutanoyloxy)cyclopentane-1-carboxylic acid
CID 58599082
Tert-butyl 3,3-dimethoxycyclopentanecarboxylate
CID 58784445
Tert-butyl 1-(2-hydroxypropan-2-yl)-3,3-dimethoxycyclopentane-1-carboxylate
CID 58784471
(S)-8,8-dimethyl-6,10-dioxaspiro[4.5]decane-2-carboxylic acid
CID 58894626

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethoxy-1-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 3,3-dimethoxy-1-methylcyclopentane-1-carboxylic acid (CID 59888740) is 3,3-dimethoxy-1-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 3,3-dimethoxy-1-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 3,3-dimethoxy-1-methylcyclopentane-1-carboxylic acid is COC1(OC)CCC(C)(C(=O)O)C1.
What is the InChIKey of 3,3-dimethoxy-1-methylcyclopentane-1-carboxylic acid?
The InChIKey is CHSDDUVBEWOGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-8(7(10)11)4-5-9(6-8,12-2)13-3/h4-6H2,1-3H3,(H,10,11).
What are the key properties of 3,3-dimethoxy-1-methylcyclopentane-1-carboxylic acid?
3,3-dimethoxy-1-methylcyclopentane-1-carboxylic acid has a molecular weight of 188.22 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethoxy-1-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 59888740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).