ethyl 3-methylbenzoate;ethyl 3-methylcyclohexane-1-carboxylate;molecular hydrogen

C20H32O4 — CID 160703508

IUPACethyl 3-methylbenzoate;ethyl 3-methylcyclohexane-1-carboxylate;molecular hydrogen
SMILESCCOC(=O)C1CCCC(C)C1.CCOC(=O)c1cccc(C)c1.[H][H]
InChIInChI=1S/C10H18O2.C10H12O2.H2/c2*1-3-12-10(11)9-6-4-5-8(2)7-9;/h8-9H,3-7H2,1-2H3;4-7H,3H2,1-2H3;1H
InChIKeyRQXPIVJQBONLHV-UHFFFAOYSA-N
MW336.47 g/mol
LogP4.79
Rot. Bonds4

About ethyl 3-methylbenzoate;ethyl 3-methylcyclohexane-1-carboxylate;molecular hydrogen

ethyl 3-methylbenzoate;ethyl 3-methylcyclohexane-1-carboxylate;molecular hydrogen (PubChem CID 160703508) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is ethyl 3-methylbenzoate;ethyl 3-methylcyclohexane-1-carboxylate;molecular hydrogen.

Molecular Properties

Compound Nameethyl 3-methylbenzoate;ethyl 3-methylcyclohexane-1-carboxylate;molecular hydrogen
PubChem CID160703508
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Nameethyl 3-methylbenzoate;ethyl 3-methylcyclohexane-1-carboxylate;molecular hydrogen
SMILESCCOC(=O)C1CCCC(C)C1.CCOC(=O)c1cccc(C)c1.[H][H]
InChIInChI=1S/C10H18O2.C10H12O2.H2/c2*1-3-12-10(11)9-6-4-5-8(2)7-9;/h8-9H,3-7H2,1-2H3;4-7H,3H2,1-2H3;1H
InChIKeyRQXPIVJQBONLHV-UHFFFAOYSA-N
XLogP4.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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diethyl benzene-1,3-dicarboxylate
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[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzoate
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(3,5-dimethylcyclohexyl)-(3-methylphenyl)methanone
CID 64728480
ethyl cyclopropanecarboxylate;3-methylphenol
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2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
cyclobutyl 3-methylbenzoate
CID 530470
hydroxymethyl 3-methylbenzoate
CID 54320661
ethyl 1-[(3-methylbenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231025
ethyl 3-amino-4-(3-methylcyclohexyl)oxybenzoate
CID 61305813
ethyl 4-(cyclobutanecarbonyl)benzoate
CID 24724122

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methylbenzoate;ethyl 3-methylcyclohexane-1-carboxylate;molecular hydrogen?
The IUPAC name of ethyl 3-methylbenzoate;ethyl 3-methylcyclohexane-1-carboxylate;molecular hydrogen (CID 160703508) is ethyl 3-methylbenzoate;ethyl 3-methylcyclohexane-1-carboxylate;molecular hydrogen.
What is the SMILES notation for ethyl 3-methylbenzoate;ethyl 3-methylcyclohexane-1-carboxylate;molecular hydrogen?
The canonical SMILES for ethyl 3-methylbenzoate;ethyl 3-methylcyclohexane-1-carboxylate;molecular hydrogen is CCOC(=O)C1CCCC(C)C1.CCOC(=O)c1cccc(C)c1.[H][H].
What is the InChIKey of ethyl 3-methylbenzoate;ethyl 3-methylcyclohexane-1-carboxylate;molecular hydrogen?
The InChIKey is RQXPIVJQBONLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2.C10H12O2.H2/c2*1-3-12-10(11)9-6-4-5-8(2)7-9;/h8-9H,3-7H2,1-2H3;4-7H,3H2,1-2H3;1H.
What are the key properties of ethyl 3-methylbenzoate;ethyl 3-methylcyclohexane-1-carboxylate;molecular hydrogen?
ethyl 3-methylbenzoate;ethyl 3-methylcyclohexane-1-carboxylate;molecular hydrogen has a molecular weight of 336.47 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methylbenzoate;ethyl 3-methylcyclohexane-1-carboxylate;molecular hydrogen is sourced from PubChem (CID 160703508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).