cis-methyl (1R,2R)-2-[[4-(2-ethylpentyl)phenoxy]methyl]cyclohexane-1-carboxylate

C22H34O3 — CID 143474521

IUPACcis-methyl (1R,2R)-2-[[4-(2-ethylpentyl)phenoxy]methyl]cyclohexane-1-carboxylate
SMILESCCCC(CC)Cc1ccc(OC[C@@H]2CCCC[C@H]2C(=O)OC)cc1
InChIInChI=1S/C22H34O3/c1-4-8-17(5-2)15-18-11-13-20(14-12-18)25-16-19-9-6-7-10-21(19)22(23)24-3/h11-14,17,19,21H,4-10,15-16H2,1-3H3/t17?,19-,21+/m0/s1
InChIKeyFWYVCWYWZXPNJB-QJUSXVFHSA-N
MW346.51 g/mol
LogP5.41
Rot. Bonds9

About cis-methyl (1R,2R)-2-[[4-(2-ethylpentyl)phenoxy]methyl]cyclohexane-1-carboxylate

cis-methyl (1R,2R)-2-[[4-(2-ethylpentyl)phenoxy]methyl]cyclohexane-1-carboxylate (PubChem CID 143474521) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is cis-methyl (1R,2R)-2-[[4-(2-ethylpentyl)phenoxy]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2R)-2-[[4-(2-ethylpentyl)phenoxy]methyl]cyclohexane-1-carboxylate
PubChem CID143474521
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Namecis-methyl (1R,2R)-2-[[4-(2-ethylpentyl)phenoxy]methyl]cyclohexane-1-carboxylate
SMILESCCCC(CC)Cc1ccc(OC[C@@H]2CCCC[C@H]2C(=O)OC)cc1
InChIInChI=1S/C22H34O3/c1-4-8-17(5-2)15-18-11-13-20(14-12-18)25-16-19-9-6-7-10-21(19)22(23)24-3/h11-14,17,19,21H,4-10,15-16H2,1-3H3/t17?,19-,21+/m0/s1
InChIKeyFWYVCWYWZXPNJB-QJUSXVFHSA-N
XLogP5.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cis-methyl (1R,2S)-2-[2-[4-(2-ethylpentyl)phenoxy]ethyl]cyclohexane-1-carboxylate
CID 143689325
cis-methyl (1S,3R)-3-[[4-(2-methylpentyl)phenoxy]methyl]cyclohexane-1-carboxylate
CID 143473444
cis-methyl (1R,2S)-2-[2-[4-(2-ethyl-2-methylpentyl)phenoxy]ethyl]cyclohexane-1-carboxylate
CID 143689334
methyl 4-[[4-(2-methylpropyl)phenoxy]methyl]cyclohexane-1-carboxylate
CID 59134632
2-[[4-(1-carboxyethyl)phenoxy]methyl]cyclohexane-1-carboxylic acid
CID 12832500
cis-methyl (1S,2S)-2-[(4-bromophenoxy)methyl]cyclopropane-1-carboxylate
CID 130399616
1-ethoxy-4-(2-ethylhexyl)benzene
CID 91334560
2-[4-(2-ethylbutyl)phenoxy]acetic acid
CID 70838941
methyl 2-[2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenoxy]ethyl]cyclohexane-1-carboxylate
CID 67768782
methyl 2-[2-(4-pentoxyphenyl)ethyl]cyclopropane-1-carboxylate
CID 83932635
methyl 2-(aminomethyl)cyclohexane-1-carboxylate;hydrobromide
CID 173135455
(2S)-2-[(2-methoxycarbonylcyclopentyl)sulfonylamino]-3-phenylpropanoic acid
CID 122069343

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2R)-2-[[4-(2-ethylpentyl)phenoxy]methyl]cyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2R)-2-[[4-(2-ethylpentyl)phenoxy]methyl]cyclohexane-1-carboxylate (CID 143474521) is cis-methyl (1R,2R)-2-[[4-(2-ethylpentyl)phenoxy]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2R)-2-[[4-(2-ethylpentyl)phenoxy]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2R)-2-[[4-(2-ethylpentyl)phenoxy]methyl]cyclohexane-1-carboxylate is CCCC(CC)Cc1ccc(OC[C@@H]2CCCC[C@H]2C(=O)OC)cc1.
What is the InChIKey of cis-methyl (1R,2R)-2-[[4-(2-ethylpentyl)phenoxy]methyl]cyclohexane-1-carboxylate?
The InChIKey is FWYVCWYWZXPNJB-QJUSXVFHSA-N. The full InChI is InChI=1S/C22H34O3/c1-4-8-17(5-2)15-18-11-13-20(14-12-18)25-16-19-9-6-7-10-21(19)22(23)24-3/h11-14,17,19,21H,4-10,15-16H2,1-3H3/t17?,19-,21+/m0/s1.
What are the key properties of cis-methyl (1R,2R)-2-[[4-(2-ethylpentyl)phenoxy]methyl]cyclohexane-1-carboxylate?
cis-methyl (1R,2R)-2-[[4-(2-ethylpentyl)phenoxy]methyl]cyclohexane-1-carboxylate has a molecular weight of 346.51 g/mol, XLogP of 5.41, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2R)-2-[[4-(2-ethylpentyl)phenoxy]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 143474521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).