benzyl 2-ethoxy-1,3,3-trimethylcyclohexane-1-carboxylate

C19H28O3 — CID 146647630

IUPACbenzyl 2-ethoxy-1,3,3-trimethylcyclohexane-1-carboxylate
SMILESCCOC1C(C)(C)CCCC1(C)C(=O)OCc1ccccc1
InChIInChI=1S/C19H28O3/c1-5-21-16-18(2,3)12-9-13-19(16,4)17(20)22-14-15-10-7-6-8-11-15/h6-8,10-11,16H,5,9,12-14H2,1-4H3
InChIKeyFTVFPULXSYXHTA-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.35
Rot. Bonds5

About benzyl 2-ethoxy-1,3,3-trimethylcyclohexane-1-carboxylate

benzyl 2-ethoxy-1,3,3-trimethylcyclohexane-1-carboxylate (PubChem CID 146647630) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is benzyl 2-ethoxy-1,3,3-trimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-ethoxy-1,3,3-trimethylcyclohexane-1-carboxylate
PubChem CID146647630
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Namebenzyl 2-ethoxy-1,3,3-trimethylcyclohexane-1-carboxylate
SMILESCCOC1C(C)(C)CCCC1(C)C(=O)OCc1ccccc1
InChIInChI=1S/C19H28O3/c1-5-21-16-18(2,3)12-9-13-19(16,4)17(20)22-14-15-10-7-6-8-11-15/h6-8,10-11,16H,5,9,12-14H2,1-4H3
InChIKeyFTVFPULXSYXHTA-UHFFFAOYSA-N
XLogP4.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-O-benzyl 1-O'-(iodomethyl) cyclobutane-1,1-dicarboxylate
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benzyl 1-formylcyclohexane-1-carboxylate
CID 18623884
benzyl 1-methyl-2-oxocyclohexane-1-carboxylate
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1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
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ethyl 1-cyclopentyl-2-phenylmethoxycyclopentane-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of benzyl 2-ethoxy-1,3,3-trimethylcyclohexane-1-carboxylate?
The IUPAC name of benzyl 2-ethoxy-1,3,3-trimethylcyclohexane-1-carboxylate (CID 146647630) is benzyl 2-ethoxy-1,3,3-trimethylcyclohexane-1-carboxylate.
What is the SMILES notation for benzyl 2-ethoxy-1,3,3-trimethylcyclohexane-1-carboxylate?
The canonical SMILES for benzyl 2-ethoxy-1,3,3-trimethylcyclohexane-1-carboxylate is CCOC1C(C)(C)CCCC1(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-ethoxy-1,3,3-trimethylcyclohexane-1-carboxylate?
The InChIKey is FTVFPULXSYXHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3/c1-5-21-16-18(2,3)12-9-13-19(16,4)17(20)22-14-15-10-7-6-8-11-15/h6-8,10-11,16H,5,9,12-14H2,1-4H3.
What are the key properties of benzyl 2-ethoxy-1,3,3-trimethylcyclohexane-1-carboxylate?
benzyl 2-ethoxy-1,3,3-trimethylcyclohexane-1-carboxylate has a molecular weight of 304.43 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-ethoxy-1,3,3-trimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 146647630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).