methyl 3-cycloheptylidenepropanoate

C11H18O2 — CID 11600790

IUPACmethyl 3-cycloheptylidenepropanoate
SMILESCOC(=O)CC=C1CCCCCC1
InChIInChI=1S/C11H18O2/c1-13-11(12)9-8-10-6-4-2-3-5-7-10/h8H,2-7,9H2,1H3
InChIKeyBDVMVLSTYBWNHK-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.83
Rot. Bonds2

About methyl 3-cycloheptylidenepropanoate

methyl 3-cycloheptylidenepropanoate (PubChem CID 11600790) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is methyl 3-cycloheptylidenepropanoate.

Molecular Properties

Compound Namemethyl 3-cycloheptylidenepropanoate
PubChem CID11600790
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namemethyl 3-cycloheptylidenepropanoate
SMILESCOC(=O)CC=C1CCCCCC1
InChIInChI=1S/C11H18O2/c1-13-11(12)9-8-10-6-4-2-3-5-7-10/h8H,2-7,9H2,1H3
InChIKeyBDVMVLSTYBWNHK-UHFFFAOYSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-cyclooctylidenepropanoate
CID 11694083
methyl (3Z)-3-(3-oxocyclopentylidene)propanoate
CID 59994770
methyl 3-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ylidene)propanoate
CID 171951483
methyl 3-(9-azabicyclo[3.3.1]nonan-3-ylidene)propanoate
CID 171951475
3-cycloheptylidenepropanethiohydrazide
CID 163570199
tert-butyl 3-(3-methoxy-3-oxopropylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951478
methyl (3E)-3-[2-(2-methoxy-2-oxoethyl)-3,3-dimethylcyclohexylidene]propanoate
CID 10880097
methyl (2R)-3-cyclohexylidene-2-hydroxypropanoate
CID 124708327
N-(5-cyclohexylidenepentyl)acetamide
CID 154717790
methyl 4-(2-cyclopentylideneethoxy)benzoate
CID 57467652
methyl 4-cyclohexylidene-2-methoxybut-2-enoate
CID 54570896
(3-methoxy-3-oxopropylidene)tin
CID 88790044

Frequently Asked Questions

What is the IUPAC name of methyl 3-cycloheptylidenepropanoate?
The IUPAC name of methyl 3-cycloheptylidenepropanoate (CID 11600790) is methyl 3-cycloheptylidenepropanoate.
What is the SMILES notation for methyl 3-cycloheptylidenepropanoate?
The canonical SMILES for methyl 3-cycloheptylidenepropanoate is COC(=O)CC=C1CCCCCC1.
What is the InChIKey of methyl 3-cycloheptylidenepropanoate?
The InChIKey is BDVMVLSTYBWNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-13-11(12)9-8-10-6-4-2-3-5-7-10/h8H,2-7,9H2,1H3.
What are the key properties of methyl 3-cycloheptylidenepropanoate?
methyl 3-cycloheptylidenepropanoate has a molecular weight of 182.26 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cycloheptylidenepropanoate is sourced from PubChem (CID 11600790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).