3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]benzoic acid

C18H26O3 — CID 43099520

IUPAC3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]benzoic acid
SMILESCC1CCC(C(C)C)C(OCc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C18H26O3/c1-12(2)16-8-7-13(3)9-17(16)21-11-14-5-4-6-15(10-14)18(19)20/h4-6,10,12-13,16-17H,7-9,11H2,1-3H3,(H,19,20)
InChIKeyGZIWWYMWLQQORZ-UHFFFAOYSA-N
MW290.40 g/mol
LogP4.36
Rot. Bonds5

About 3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]benzoic acid

3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]benzoic acid (PubChem CID 43099520) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]benzoic acid.

Molecular Properties

Compound Name3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]benzoic acid
PubChem CID43099520
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]benzoic acid
SMILESCC1CCC(C(C)C)C(OCc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C18H26O3/c1-12(2)16-8-7-13(3)9-17(16)21-11-14-5-4-6-15(10-14)18(19)20/h4-6,10,12-13,16-17H,7-9,11H2,1-3H3,(H,19,20)
InChIKeyGZIWWYMWLQQORZ-UHFFFAOYSA-N
XLogP4.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1-phenylethanone
CID 43798246
2-methyl-5-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]furan-3-carboxylic acid
CID 43477221
2-[(1S,2R,4R)-4-methyl-2-phenylmethoxycyclohexyl]propan-1-ol
CID 57170894
3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]pyridine-2-carboxylic acid
CID 63072753
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
benzyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]prop-2-enoate
CID 11255989
2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbenzoic acid
CID 18529176
2-chloro-4-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]pyridine
CID 55195389
2-bromo-1-fluoro-4-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]benzene
CID 63458044
2-[4-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]phenyl]ethanamine
CID 105349458
1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4-nitrobenzene
CID 10661260

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]benzoic acid?
The IUPAC name of 3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]benzoic acid (CID 43099520) is 3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]benzoic acid.
What is the SMILES notation for 3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]benzoic acid?
The canonical SMILES for 3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]benzoic acid is CC1CCC(C(C)C)C(OCc2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]benzoic acid?
The InChIKey is GZIWWYMWLQQORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-12(2)16-8-7-13(3)9-17(16)21-11-14-5-4-6-15(10-14)18(19)20/h4-6,10,12-13,16-17H,7-9,11H2,1-3H3,(H,19,20).
What are the key properties of 3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]benzoic acid?
3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]benzoic acid has a molecular weight of 290.40 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]benzoic acid is sourced from PubChem (CID 43099520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).