cis-(1S,3R)-3-[[4-(2-methylpropyl)phenoxy]methyl]cyclohexane-1-carboxylic acid

C18H26O3 — CID 59134584

IUPACcis-(1S,3R)-3-[[4-(2-methylpropyl)phenoxy]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)Cc1ccc(OC[C@@H]2CCC[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C18H26O3/c1-13(2)10-14-6-8-17(9-7-14)21-12-15-4-3-5-16(11-15)18(19)20/h6-9,13,15-16H,3-5,10-12H2,1-2H3,(H,19,20)/t15-,16+/m1/s1
InChIKeyDNPXZPJOGJRGGG-CVEARBPZSA-N
MW290.40 g/mol
LogP4.15
Rot. Bonds6

About cis-(1S,3R)-3-[[4-(2-methylpropyl)phenoxy]methyl]cyclohexane-1-carboxylic acid

cis-(1S,3R)-3-[[4-(2-methylpropyl)phenoxy]methyl]cyclohexane-1-carboxylic acid (PubChem CID 59134584) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[4-(2-methylpropyl)phenoxy]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[4-(2-methylpropyl)phenoxy]methyl]cyclohexane-1-carboxylic acid
PubChem CID59134584
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Namecis-(1S,3R)-3-[[4-(2-methylpropyl)phenoxy]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)Cc1ccc(OC[C@@H]2CCC[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C18H26O3/c1-13(2)10-14-6-8-17(9-7-14)21-12-15-4-3-5-16(11-15)18(19)20/h6-9,13,15-16H,3-5,10-12H2,1-2H3,(H,19,20)/t15-,16+/m1/s1
InChIKeyDNPXZPJOGJRGGG-CVEARBPZSA-N
XLogP4.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(cyclohexylmethoxy)-4-(2-methylpropyl)benzene
CID 66792626
cis-methyl (1S,3R)-3-[[4-(2-methylpentyl)phenoxy]methyl]cyclohexane-1-carboxylate
CID 143473444
methyl 4-[[4-(2-methylpropyl)phenoxy]methyl]cyclohexane-1-carboxylate
CID 59134632
1-[[4-(cyclobutylmethoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 176930778
4-[(3-methylcyclohexyl)methoxy]benzoic acid
CID 114197046
1-[4-(cyclobutylmethoxy)phenyl]butan-2-amine
CID 65459298
3-(cyclohexylmethoxy)-5-(2-methylpropyl)benzoic acid
CID 70956998
trans-(1R,2R)-2-[4-(2-methylpropyl)phenyl]cyclopropane-1-carboxylic acid
CID 94682447
(3-ethylcyclohexyl)-[3-(2-methylpropyl)phenyl]methanone
CID 116543287
3-[1-(4-methoxyphenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65066346
3-[4-(cyclopropylmethoxy)phenyl]propanoic acid
CID 25019180
3-[N-methyl-4-(2-methylpropyl)anilino]cyclobutane-1-carboxylic acid
CID 117042861

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[4-(2-methylpropyl)phenoxy]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[4-(2-methylpropyl)phenoxy]methyl]cyclohexane-1-carboxylic acid (CID 59134584) is cis-(1S,3R)-3-[[4-(2-methylpropyl)phenoxy]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[4-(2-methylpropyl)phenoxy]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[4-(2-methylpropyl)phenoxy]methyl]cyclohexane-1-carboxylic acid is CC(C)Cc1ccc(OC[C@@H]2CCC[C@H](C(=O)O)C2)cc1.
What is the InChIKey of cis-(1S,3R)-3-[[4-(2-methylpropyl)phenoxy]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is DNPXZPJOGJRGGG-CVEARBPZSA-N. The full InChI is InChI=1S/C18H26O3/c1-13(2)10-14-6-8-17(9-7-14)21-12-15-4-3-5-16(11-15)18(19)20/h6-9,13,15-16H,3-5,10-12H2,1-2H3,(H,19,20)/t15-,16+/m1/s1.
What are the key properties of cis-(1S,3R)-3-[[4-(2-methylpropyl)phenoxy]methyl]cyclohexane-1-carboxylic acid?
cis-(1S,3R)-3-[[4-(2-methylpropyl)phenoxy]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 290.40 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[4-(2-methylpropyl)phenoxy]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 59134584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).