cis-methyl (1R,2S)-2-[2-[4-(2-ethyl-2-methylpentyl)phenoxy]ethyl]cyclohexane-1-carboxylate

C24H38O3 — CID 143689334

IUPACcis-methyl (1R,2S)-2-[2-[4-(2-ethyl-2-methylpentyl)phenoxy]ethyl]cyclohexane-1-carboxylate
SMILESCCCC(C)(CC)Cc1ccc(OCC[C@@H]2CCCC[C@H]2C(=O)OC)cc1
InChIInChI=1S/C24H38O3/c1-5-16-24(3,6-2)18-19-11-13-21(14-12-19)27-17-15-20-9-7-8-10-22(20)23(25)26-4/h11-14,20,22H,5-10,15-18H2,1-4H3/t20-,22+,24?/m0/s1
InChIKeyZCVQFENEEUUEHX-GWKQTIPISA-N
MW374.57 g/mol
LogP6.19
Rot. Bonds10

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

cis-methyl (1R,2S)-2-[2-[4-(2-ethyl-2-methylpentyl)phenoxy]ethyl]cyclohexane-1-carboxylate (PubChem CID 143689334) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is cis-methyl (1R,2S)-2-[2-[4-(2-ethyl-2-methylpentyl)phenoxy]ethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2S)-2-[2-[4-(2-ethyl-2-methylpentyl)phenoxy]ethyl]cyclohexane-1-carboxylate
PubChem CID143689334
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Namecis-methyl (1R,2S)-2-[2-[4-(2-ethyl-2-methylpentyl)phenoxy]ethyl]cyclohexane-1-carboxylate
SMILESCCCC(C)(CC)Cc1ccc(OCC[C@@H]2CCCC[C@H]2C(=O)OC)cc1
InChIInChI=1S/C24H38O3/c1-5-16-24(3,6-2)18-19-11-13-21(14-12-19)27-17-15-20-9-7-8-10-22(20)23(25)26-4/h11-14,20,22H,5-10,15-18H2,1-4H3/t20-,22+,24?/m0/s1
InChIKeyZCVQFENEEUUEHX-GWKQTIPISA-N
XLogP6.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 56.19
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
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
cis-methyl (1R,2R)-2-[[4-(2-ethylpentyl)phenoxy]methyl]cyclohexane-1-carboxylate
CID 143474521
cis-methyl (1R,2S)-2-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]cyclopentane-1-carboxylate
CID 58977714
methyl 2-(4-phenylbutyl)cyclopentane-1-carboxylate
CID 70055348
3-[4-[4-(2-ethyl-4-methoxy-2-methylbutyl)phenyl]phenoxy]propan-1-ol
CID 167175475
2-[2-(4-butylphenoxy)ethyl]cyclopentan-1-amine
CID 115492496
2-[2-(4-propoxyphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 22687528
methyl 2-(aminomethyl)cyclohexane-1-carboxylate;hydrobromide
CID 173135455
methyl 2-[(2-methoxycarbonyl-2-methylbutyl)peroxymethyl]cyclohexane-1-carboxylate
CID 21053422
N-[2-(4-butoxyphenyl)ethyl]-2-hydroxycyclopentane-1-carboxamide
CID 110015298

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2S)-2-[2-[4-(2-ethyl-2-methylpentyl)phenoxy]ethyl]cyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2S)-2-[2-[4-(2-ethyl-2-methylpentyl)phenoxy]ethyl]cyclohexane-1-carboxylate (CID 143689334) is cis-methyl (1R,2S)-2-[2-[4-(2-ethyl-2-methylpentyl)phenoxy]ethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2S)-2-[2-[4-(2-ethyl-2-methylpentyl)phenoxy]ethyl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2S)-2-[2-[4-(2-ethyl-2-methylpentyl)phenoxy]ethyl]cyclohexane-1-carboxylate is CCCC(C)(CC)Cc1ccc(OCC[C@@H]2CCCC[C@H]2C(=O)OC)cc1.
What is the InChIKey of cis-methyl (1R,2S)-2-[2-[4-(2-ethyl-2-methylpentyl)phenoxy]ethyl]cyclohexane-1-carboxylate?
The InChIKey is ZCVQFENEEUUEHX-GWKQTIPISA-N. The full InChI is InChI=1S/C24H38O3/c1-5-16-24(3,6-2)18-19-11-13-21(14-12-19)27-17-15-20-9-7-8-10-22(20)23(25)26-4/h11-14,20,22H,5-10,15-18H2,1-4H3/t20-,22+,24?/m0/s1.
What are the key properties of cis-methyl (1R,2S)-2-[2-[4-(2-ethyl-2-methylpentyl)phenoxy]ethyl]cyclohexane-1-carboxylate?
cis-methyl (1R,2S)-2-[2-[4-(2-ethyl-2-methylpentyl)phenoxy]ethyl]cyclohexane-1-carboxylate has a molecular weight of 374.57 g/mol, XLogP of 6.19, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2S)-2-[2-[4-(2-ethyl-2-methylpentyl)phenoxy]ethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 143689334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).