3-methoxy-4-(2-methoxypropan-2-yl)cyclohexane-1-carboxylic acid

C12H22O4 — CID 140646844

IUPAC3-methoxy-4-(2-methoxypropan-2-yl)cyclohexane-1-carboxylic acid
SMILESCOC1CC(C(=O)O)CCC1C(C)(C)OC
InChIInChI=1S/C12H22O4/c1-12(2,16-4)9-6-5-8(11(13)14)7-10(9)15-3/h8-10H,5-7H2,1-4H3,(H,13,14)
InChIKeyURWHPYIEHGVZBJ-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.93
Rot. Bonds4

About 3-methoxy-4-(2-methoxypropan-2-yl)cyclohexane-1-carboxylic acid

3-methoxy-4-(2-methoxypropan-2-yl)cyclohexane-1-carboxylic acid (PubChem CID 140646844) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 3-methoxy-4-(2-methoxypropan-2-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-methoxy-4-(2-methoxypropan-2-yl)cyclohexane-1-carboxylic acid
PubChem CID140646844
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name3-methoxy-4-(2-methoxypropan-2-yl)cyclohexane-1-carboxylic acid
SMILESCOC1CC(C(=O)O)CCC1C(C)(C)OC
InChIInChI=1S/C12H22O4/c1-12(2,16-4)9-6-5-8(11(13)14)7-10(9)15-3/h8-10H,5-7H2,1-4H3,(H,13,14)
InChIKeyURWHPYIEHGVZBJ-UHFFFAOYSA-N
XLogP1.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,3S,4R)-4-hydroxy-3-methoxycyclohexane-1-carboxylic acid
CID 139598760
3,4,5-trimethoxycyclohexane-1-carboxylic acid
CID 18688040
2-methoxycyclobutane-1-carboxylic acid
CID 130021042
(3S)-cyclopentane-1,3-dicarboxylic acid
CID 138481198
cis-(1R,2S)-2-methoxycyclopropane-1-carboxylic acid
CID 14269839
cis-(1S,3R)-3-methoxycarbonylcyclopentane-1-carboxylic acid
CID 10888375
trans-(1R,3R)-3-tert-butylcyclopentane-1-carboxylic acid
CID 15315966
1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-methylpropan-1-one
CID 163879903
cyclohexane-1,4-dicarboxylic acid;cyclopentane-1,3-dicarboxylic acid
CID 161475893
3,4-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983998
(1R,3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylic acid
CID 68663178
4-hydroxy-3-phenylmethoxycyclohexane-1-carboxylic acid;4-methoxy-3-phenylmethoxycyclohexane-1-carboxylic acid
CID 91423827

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(2-methoxypropan-2-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-methoxy-4-(2-methoxypropan-2-yl)cyclohexane-1-carboxylic acid (CID 140646844) is 3-methoxy-4-(2-methoxypropan-2-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-methoxy-4-(2-methoxypropan-2-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-methoxy-4-(2-methoxypropan-2-yl)cyclohexane-1-carboxylic acid is COC1CC(C(=O)O)CCC1C(C)(C)OC.
What is the InChIKey of 3-methoxy-4-(2-methoxypropan-2-yl)cyclohexane-1-carboxylic acid?
The InChIKey is URWHPYIEHGVZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-12(2,16-4)9-6-5-8(11(13)14)7-10(9)15-3/h8-10H,5-7H2,1-4H3,(H,13,14).
What are the key properties of 3-methoxy-4-(2-methoxypropan-2-yl)cyclohexane-1-carboxylic acid?
3-methoxy-4-(2-methoxypropan-2-yl)cyclohexane-1-carboxylic acid has a molecular weight of 230.30 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(2-methoxypropan-2-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 140646844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).