2-methylcyclohexan-1-one;methyl formate

C9H16O3 — CID 174899830

IUPAC2-methylcyclohexan-1-one;methyl formate
SMILESCC1CCCCC1=O.COC=O
InChIInChI=1S/C7H12O.C2H4O2/c1-6-4-2-3-5-7(6)8;1-4-2-3/h6H,2-5H2,1H3;2H,1H3
InChIKeyYHVISNFCDWAFNV-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.55
Rot. Bonds1

About 2-methylcyclohexan-1-one;methyl formate

2-methylcyclohexan-1-one;methyl formate (PubChem CID 174899830) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-methylcyclohexan-1-one;methyl formate.

Molecular Properties

Compound Name2-methylcyclohexan-1-one;methyl formate
PubChem CID174899830
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-methylcyclohexan-1-one;methyl formate
SMILESCC1CCCCC1=O.COC=O
InChIInChI=1S/C7H12O.C2H4O2/c1-6-4-2-3-5-7(6)8;1-4-2-3/h6H,2-5H2,1H3;2H,1H3
InChIKeyYHVISNFCDWAFNV-UHFFFAOYSA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl formate;2-methylcyclohexan-1-one
CID 174850606
3-methylcyclododecane-1,2-dione
CID 12995105
3-methylcyclohexan-1-one;2-methylcyclopentan-1-one
CID 69228186
cis-(2S,3R)-3-methoxy-2-methylcycloheptan-1-one
CID 131020764
2-[(4-chlorophenyl)methyl]cyclopentan-1-one;methyl formate
CID 174804298
6-methylcyclodecan-1-one
CID 121216307
ethane;methyl formate;(2S)-2-methylpiperidine
CID 162751563
(2S)-2-(dimethoxymethyl)cyclohexan-1-one
CID 92982538
cyclobutylidenemethanone;methyl formate
CID 161332230
2-[(1R,2S)-2-methoxycyclohexyl]cyclohexan-1-one
CID 101057630
trans-(2R,3R)-2-iodo-3-methylcycloheptan-1-one
CID 101089137
(Z,2R)-N-ethoxy-2-methylcyclohexan-1-imine
CID 125476420

Frequently Asked Questions

What is the IUPAC name of 2-methylcyclohexan-1-one;methyl formate?
The IUPAC name of 2-methylcyclohexan-1-one;methyl formate (CID 174899830) is 2-methylcyclohexan-1-one;methyl formate.
What is the SMILES notation for 2-methylcyclohexan-1-one;methyl formate?
The canonical SMILES for 2-methylcyclohexan-1-one;methyl formate is CC1CCCCC1=O.COC=O.
What is the InChIKey of 2-methylcyclohexan-1-one;methyl formate?
The InChIKey is YHVISNFCDWAFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O.C2H4O2/c1-6-4-2-3-5-7(6)8;1-4-2-3/h6H,2-5H2,1H3;2H,1H3.
What are the key properties of 2-methylcyclohexan-1-one;methyl formate?
2-methylcyclohexan-1-one;methyl formate has a molecular weight of 172.22 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylcyclohexan-1-one;methyl formate is sourced from PubChem (CID 174899830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).