4-[(4,4-dimethylcyclohexyl)oxymethyl]-2-methoxybenzoic acid

C17H24O4 — CID 106794169

IUPAC4-[(4,4-dimethylcyclohexyl)oxymethyl]-2-methoxybenzoic acid
SMILESCOc1cc(COC2CCC(C)(C)CC2)ccc1C(=O)O
InChIInChI=1S/C17H24O4/c1-17(2)8-6-13(7-9-17)21-11-12-4-5-14(16(18)19)15(10-12)20-3/h4-5,10,13H,6-9,11H2,1-3H3,(H,18,19)
InChIKeyGOYMWPNMLJVATK-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.88
Rot. Bonds5

About 4-[(4,4-dimethylcyclohexyl)oxymethyl]-2-methoxybenzoic acid

4-[(4,4-dimethylcyclohexyl)oxymethyl]-2-methoxybenzoic acid (PubChem CID 106794169) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-[(4,4-dimethylcyclohexyl)oxymethyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(4,4-dimethylcyclohexyl)oxymethyl]-2-methoxybenzoic acid
PubChem CID106794169
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name4-[(4,4-dimethylcyclohexyl)oxymethyl]-2-methoxybenzoic acid
SMILESCOc1cc(COC2CCC(C)(C)CC2)ccc1C(=O)O
InChIInChI=1S/C17H24O4/c1-17(2)8-6-13(7-9-17)21-11-12-4-5-14(16(18)19)15(10-12)20-3/h4-5,10,13H,6-9,11H2,1-3H3,(H,18,19)
InChIKeyGOYMWPNMLJVATK-UHFFFAOYSA-N
XLogP3.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 106794181
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CID 18687349
4-(cyclohexyloxymethyl)-2-methoxybenzenecarbothioamide
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4-[(cyclopentylamino)methyl]-2-methoxybenzoic acid
CID 117220016
2-methoxy-5-[(3-methoxycyclohexyl)oxymethyl]benzoic acid
CID 65339146
4-(acetamidomethyl)-2-methoxybenzoic acid
CID 131252000
2-[4-[(4,4-dimethylcyclohexyl)oxymethyl]phenyl]acetohydrazide
CID 105351589
4-[(3-bromo-4-methoxyphenyl)methoxy]cyclohexane-1-carboxylic acid
CID 114451056
2-methoxy-4-(oxan-2-ylmethoxymethyl)benzoic acid
CID 106793954
4-[(4-cyclopropylpiperazin-1-yl)methyl]-2-methoxybenzoic acid
CID 106793597
3-[(4,4-dimethylcyclohexyl)oxymethyl]benzohydrazide
CID 114342641

Frequently Asked Questions

What is the IUPAC name of 4-[(4,4-dimethylcyclohexyl)oxymethyl]-2-methoxybenzoic acid?
The IUPAC name of 4-[(4,4-dimethylcyclohexyl)oxymethyl]-2-methoxybenzoic acid (CID 106794169) is 4-[(4,4-dimethylcyclohexyl)oxymethyl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[(4,4-dimethylcyclohexyl)oxymethyl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[(4,4-dimethylcyclohexyl)oxymethyl]-2-methoxybenzoic acid is COc1cc(COC2CCC(C)(C)CC2)ccc1C(=O)O.
What is the InChIKey of 4-[(4,4-dimethylcyclohexyl)oxymethyl]-2-methoxybenzoic acid?
The InChIKey is GOYMWPNMLJVATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-17(2)8-6-13(7-9-17)21-11-12-4-5-14(16(18)19)15(10-12)20-3/h4-5,10,13H,6-9,11H2,1-3H3,(H,18,19).
What are the key properties of 4-[(4,4-dimethylcyclohexyl)oxymethyl]-2-methoxybenzoic acid?
4-[(4,4-dimethylcyclohexyl)oxymethyl]-2-methoxybenzoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-dimethylcyclohexyl)oxymethyl]-2-methoxybenzoic acid is sourced from PubChem (CID 106794169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).