cis-methyl (1S,3R)-3-[[4-(2-methylpentyl)phenoxy]methyl]cyclohexane-1-carboxylate

C21H32O3 — CID 143473444

IUPACcis-methyl (1S,3R)-3-[[4-(2-methylpentyl)phenoxy]methyl]cyclohexane-1-carboxylate
SMILESCCCC(C)Cc1ccc(OC[C@@H]2CCC[C@H](C(=O)OC)C2)cc1
InChIInChI=1S/C21H32O3/c1-4-6-16(2)13-17-9-11-20(12-10-17)24-15-18-7-5-8-19(14-18)21(22)23-3/h9-12,16,18-19H,4-8,13-15H2,1-3H3/t16?,18-,19+/m1/s1
InChIKeyJODPCOASQJOFHG-VITQDTLGSA-N
MW332.48 g/mol
LogP5.02
Rot. Bonds8

About cis-methyl (1S,3R)-3-[[4-(2-methylpentyl)phenoxy]methyl]cyclohexane-1-carboxylate

cis-methyl (1S,3R)-3-[[4-(2-methylpentyl)phenoxy]methyl]cyclohexane-1-carboxylate (PubChem CID 143473444) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is cis-methyl (1S,3R)-3-[[4-(2-methylpentyl)phenoxy]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,3R)-3-[[4-(2-methylpentyl)phenoxy]methyl]cyclohexane-1-carboxylate
PubChem CID143473444
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Namecis-methyl (1S,3R)-3-[[4-(2-methylpentyl)phenoxy]methyl]cyclohexane-1-carboxylate
SMILESCCCC(C)Cc1ccc(OC[C@@H]2CCC[C@H](C(=O)OC)C2)cc1
InChIInChI=1S/C21H32O3/c1-4-6-16(2)13-17-9-11-20(12-10-17)24-15-18-7-5-8-19(14-18)21(22)23-3/h9-12,16,18-19H,4-8,13-15H2,1-3H3/t16?,18-,19+/m1/s1
InChIKeyJODPCOASQJOFHG-VITQDTLGSA-N
XLogP5.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,3R)-3-[[4-(2-methylpropyl)phenoxy]methyl]cyclohexane-1-carboxylic acid
CID 59134584
methyl 4-[[4-(2-methylpropyl)phenoxy]methyl]cyclohexane-1-carboxylate
CID 59134632
cis-methyl (1R,2R)-2-[[4-(2-ethylpentyl)phenoxy]methyl]cyclohexane-1-carboxylate
CID 143474521
1-(cyclohexylmethoxy)-4-(2-methylpropyl)benzene
CID 66792626
(3-ethylcyclohexyl)-(4-propoxyphenyl)methanone
CID 65402526
1-[4-(cyclobutylmethoxy)phenyl]butan-2-amine
CID 65459298
4-[(3-methylcyclohexyl)methoxy]benzoic acid
CID 114197046
cis-methyl (1R,3S)-3-ethylcyclopentane-1-carboxylate
CID 129368474
cis-methyl (1R,2S)-2-[2-[4-(2-ethylpentyl)phenoxy]ethyl]cyclohexane-1-carboxylate
CID 143689325
propan-2-yl 3-[[4-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)phenoxy]methyl]cyclohexane-1-carboxylate
CID 142610705
methyl 3-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride
CID 154562144
3-[(4-nonylphenoxy)methyl]cyclohexan-1-ol
CID 71121349

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,3R)-3-[[4-(2-methylpentyl)phenoxy]methyl]cyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1S,3R)-3-[[4-(2-methylpentyl)phenoxy]methyl]cyclohexane-1-carboxylate (CID 143473444) is cis-methyl (1S,3R)-3-[[4-(2-methylpentyl)phenoxy]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,3R)-3-[[4-(2-methylpentyl)phenoxy]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,3R)-3-[[4-(2-methylpentyl)phenoxy]methyl]cyclohexane-1-carboxylate is CCCC(C)Cc1ccc(OC[C@@H]2CCC[C@H](C(=O)OC)C2)cc1.
What is the InChIKey of cis-methyl (1S,3R)-3-[[4-(2-methylpentyl)phenoxy]methyl]cyclohexane-1-carboxylate?
The InChIKey is JODPCOASQJOFHG-VITQDTLGSA-N. The full InChI is InChI=1S/C21H32O3/c1-4-6-16(2)13-17-9-11-20(12-10-17)24-15-18-7-5-8-19(14-18)21(22)23-3/h9-12,16,18-19H,4-8,13-15H2,1-3H3/t16?,18-,19+/m1/s1.
What are the key properties of cis-methyl (1S,3R)-3-[[4-(2-methylpentyl)phenoxy]methyl]cyclohexane-1-carboxylate?
cis-methyl (1S,3R)-3-[[4-(2-methylpentyl)phenoxy]methyl]cyclohexane-1-carboxylate has a molecular weight of 332.48 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,3R)-3-[[4-(2-methylpentyl)phenoxy]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 143473444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).