methyl (E)-3-(3-oxocycloheptyl)prop-2-enoate

C11H16O3 — CID 10797942

IUPACmethyl (E)-3-(3-oxocycloheptyl)prop-2-enoate
SMILESCOC(=O)/C=C/C1CCCCC(=O)C1
InChIInChI=1S/C11H16O3/c1-14-11(13)7-6-9-4-2-3-5-10(12)8-9/h6-7,9H,2-5,8H2,1H3/b7-6+
InChIKeyLMJNMCNSQRTKIG-VOTSOKGWSA-N
MW196.25 g/mol
LogP1.87
Rot. Bonds2

About methyl (E)-3-(3-oxocycloheptyl)prop-2-enoate

methyl (E)-3-(3-oxocycloheptyl)prop-2-enoate (PubChem CID 10797942) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl (E)-3-(3-oxocycloheptyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3-oxocycloheptyl)prop-2-enoate
PubChem CID10797942
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl (E)-3-(3-oxocycloheptyl)prop-2-enoate
SMILESCOC(=O)/C=C/C1CCCCC(=O)C1
InChIInChI=1S/C11H16O3/c1-14-11(13)7-6-9-4-2-3-5-10(12)8-9/h6-7,9H,2-5,8H2,1H3/b7-6+
InChIKeyLMJNMCNSQRTKIG-VOTSOKGWSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

MKN-003a
CID 11075054
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CID 6441354
methyl (2E,4E,6E)-7-[(1S,4aS,8aR)-2-acetyl-3,6-dimethyl-1,4,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoate
CID 168297234
(2S)-2-(6-methyl-7-oxooctyl)-2H-furan-5-one
CID 10799173
methyl (1Z,5E)-4,4,8-trimethyl-7-oxocycloundeca-1,5-diene-1-carboxylate
CID 137656015
(E)-Methyl 4-cyclohexyl-4-oxobut-2-enoate
CID 12279310
ethyl (E)-4-cyclohexyl-4-oxobut-2-enoate
CID 24974133
propan-2-yl (E)-4-cyclohexyl-4-oxobut-2-enoate
CID 155567392
(2S)-2-[(6R)-6-methyl-7-oxooctyl]-2H-furan-5-one
CID 25053250
(2S)-2-[(6S)-6-methyl-7-oxooctyl]-2H-furan-5-one
CID 92466464
methyl (E,6R)-2-methyl-6-[(1R)-4-methyl-2-oxocyclohex-3-en-1-yl]hept-2-enoate
CID 163013081
methyl (E,6R)-2-methyl-6-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]hept-2-enoate
CID 163013082

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(3-oxocycloheptyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(3-oxocycloheptyl)prop-2-enoate (CID 10797942) is methyl (E)-3-(3-oxocycloheptyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3-oxocycloheptyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(3-oxocycloheptyl)prop-2-enoate is COC(=O)/C=C/C1CCCCC(=O)C1.
What is the InChIKey of methyl (E)-3-(3-oxocycloheptyl)prop-2-enoate?
The InChIKey is LMJNMCNSQRTKIG-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H16O3/c1-14-11(13)7-6-9-4-2-3-5-10(12)8-9/h6-7,9H,2-5,8H2,1H3/b7-6+.
What are the key properties of methyl (E)-3-(3-oxocycloheptyl)prop-2-enoate?
methyl (E)-3-(3-oxocycloheptyl)prop-2-enoate has a molecular weight of 196.25 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3-oxocycloheptyl)prop-2-enoate is sourced from PubChem (CID 10797942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).