ethyl 4-ethyl-1-methylcycloheptane-1-carboxylate

C13H24O2 — CID 123793708

IUPACethyl 4-ethyl-1-methylcycloheptane-1-carboxylate
SMILESCCOC(=O)C1(C)CCCC(CC)CC1
InChIInChI=1S/C13H24O2/c1-4-11-7-6-9-13(3,10-8-11)12(14)15-5-2/h11H,4-10H2,1-3H3
InChIKeySBUMGRMIFHULJT-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.55
Rot. Bonds3

About ethyl 4-ethyl-1-methylcycloheptane-1-carboxylate

ethyl 4-ethyl-1-methylcycloheptane-1-carboxylate (PubChem CID 123793708) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is ethyl 4-ethyl-1-methylcycloheptane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-1-methylcycloheptane-1-carboxylate
PubChem CID123793708
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Nameethyl 4-ethyl-1-methylcycloheptane-1-carboxylate
SMILESCCOC(=O)C1(C)CCCC(CC)CC1
InChIInChI=1S/C13H24O2/c1-4-11-7-6-9-13(3,10-8-11)12(14)15-5-2/h11H,4-10H2,1-3H3
InChIKeySBUMGRMIFHULJT-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;ethyl 1-methylcyclohexane-1-carboxylate;methane
CID 142438427
ethyl 1,4-dimethylcyclohexane-1-carboxylate;ethyl 4-hydroxy-1-methylcyclohexane-1-carboxylate
CID 159386259
ethyl 1-anilino-4-ethylcycloheptane-1-carboxylate
CID 65085501
ethyl 1-methyl-3-methylsulfonyloxycyclohexane-1-carboxylate
CID 118102433
ethyl 2-[1-(diethylamino)-4-ethylcycloheptyl]acetate
CID 65087751
cis-(1R,4R)-1-amino-4-ethylcycloheptane-1-carboxylic acid
CID 124509233
ethyl 8-methyl-1,4-dioxaspiro[4.51]hexapentacontane-8-carboxylate
CID 139462864
ethyl (3S)-3-methylazepane-3-carboxylate
CID 124785367
ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate
CID 6932755
ethyl 3-fluoro-1-methylcyclobutane-1-carboxylate
CID 89136662
ethyl 4-ethyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate
CID 62353118
ethyl (3R)-3-methylpiperidine-3-carboxylate;hydrochloride
CID 91828144

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-1-methylcycloheptane-1-carboxylate?
The IUPAC name of ethyl 4-ethyl-1-methylcycloheptane-1-carboxylate (CID 123793708) is ethyl 4-ethyl-1-methylcycloheptane-1-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-1-methylcycloheptane-1-carboxylate?
The canonical SMILES for ethyl 4-ethyl-1-methylcycloheptane-1-carboxylate is CCOC(=O)C1(C)CCCC(CC)CC1.
What is the InChIKey of ethyl 4-ethyl-1-methylcycloheptane-1-carboxylate?
The InChIKey is SBUMGRMIFHULJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-4-11-7-6-9-13(3,10-8-11)12(14)15-5-2/h11H,4-10H2,1-3H3.
What are the key properties of ethyl 4-ethyl-1-methylcycloheptane-1-carboxylate?
ethyl 4-ethyl-1-methylcycloheptane-1-carboxylate has a molecular weight of 212.33 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-1-methylcycloheptane-1-carboxylate is sourced from PubChem (CID 123793708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).