benzyl (2S)-2-methyl-3-(1-methylcyclohexyl)propanoate

C18H26O2 — CID 122394034

IUPACbenzyl (2S)-2-methyl-3-(1-methylcyclohexyl)propanoate
SMILESC[C@@H](CC1(C)CCCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H26O2/c1-15(13-18(2)11-7-4-8-12-18)17(19)20-14-16-9-5-3-6-10-16/h3,5-6,9-10,15H,4,7-8,11-14H2,1-2H3/t15-/m0/s1
InChIKeyIAWFKDQZEBSHBD-HNNXBMFYSA-N
MW274.40 g/mol
LogP4.73
Rot. Bonds5

About benzyl (2S)-2-methyl-3-(1-methylcyclohexyl)propanoate

benzyl (2S)-2-methyl-3-(1-methylcyclohexyl)propanoate (PubChem CID 122394034) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is benzyl (2S)-2-methyl-3-(1-methylcyclohexyl)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-methyl-3-(1-methylcyclohexyl)propanoate
PubChem CID122394034
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Namebenzyl (2S)-2-methyl-3-(1-methylcyclohexyl)propanoate
SMILESC[C@@H](CC1(C)CCCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H26O2/c1-15(13-18(2)11-7-4-8-12-18)17(19)20-14-16-9-5-3-6-10-16/h3,5-6,9-10,15H,4,7-8,11-14H2,1-2H3/t15-/m0/s1
InChIKeyIAWFKDQZEBSHBD-HNNXBMFYSA-N
XLogP4.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl (2R)-2-methyl-3-(1-methylcyclohexyl)propanoate
CID 122394033
benzyl 3-(azocan-1-yl)-2-methylpropanoate
CID 106484232
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
CID 126562545
benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate
CID 171991539
benzyl N-[1-(dimethylamino)-3-(1-methylcyclohexyl)propan-2-yl]carbamate;1-N,1-N-dimethyl-3-(1-methylcyclohexyl)propane-1,2-diamine
CID 91098268
benzyl 2-[1-(methylamino)cyclohexyl]acetate
CID 65240649
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate
CID 160638130
benzyl (2R)-2-methyl-3-(methylamino)propanoate
CID 131170402
benzyl 3-[(3,3-dimethylcyclopentyl)amino]-2-methylpropanoate
CID 106484199
1-O-amino 3-O-benzyl 2-methyl-2-[(1-methylcyclopentyl)methyl]propanedioate
CID 174487732

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-methyl-3-(1-methylcyclohexyl)propanoate?
The IUPAC name of benzyl (2S)-2-methyl-3-(1-methylcyclohexyl)propanoate (CID 122394034) is benzyl (2S)-2-methyl-3-(1-methylcyclohexyl)propanoate.
What is the SMILES notation for benzyl (2S)-2-methyl-3-(1-methylcyclohexyl)propanoate?
The canonical SMILES for benzyl (2S)-2-methyl-3-(1-methylcyclohexyl)propanoate is C[C@@H](CC1(C)CCCCC1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-methyl-3-(1-methylcyclohexyl)propanoate?
The InChIKey is IAWFKDQZEBSHBD-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26O2/c1-15(13-18(2)11-7-4-8-12-18)17(19)20-14-16-9-5-3-6-10-16/h3,5-6,9-10,15H,4,7-8,11-14H2,1-2H3/t15-/m0/s1.
What are the key properties of benzyl (2S)-2-methyl-3-(1-methylcyclohexyl)propanoate?
benzyl (2S)-2-methyl-3-(1-methylcyclohexyl)propanoate has a molecular weight of 274.40 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-methyl-3-(1-methylcyclohexyl)propanoate is sourced from PubChem (CID 122394034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).