methyl 3-cyclooctylidenepropanoate

C12H20O2 — CID 11694083

IUPACmethyl 3-cyclooctylidenepropanoate
SMILESCOC(=O)CC=C1CCCCCCC1
InChIInChI=1S/C12H20O2/c1-14-12(13)10-9-11-7-5-3-2-4-6-8-11/h9H,2-8,10H2,1H3
InChIKeyONPHZQWBORRGSE-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.22
Rot. Bonds2

About methyl 3-cyclooctylidenepropanoate

methyl 3-cyclooctylidenepropanoate (PubChem CID 11694083) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is methyl 3-cyclooctylidenepropanoate.

Molecular Properties

Compound Namemethyl 3-cyclooctylidenepropanoate
PubChem CID11694083
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Namemethyl 3-cyclooctylidenepropanoate
SMILESCOC(=O)CC=C1CCCCCCC1
InChIInChI=1S/C12H20O2/c1-14-12(13)10-9-11-7-5-3-2-4-6-8-11/h9H,2-8,10H2,1H3
InChIKeyONPHZQWBORRGSE-UHFFFAOYSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.22
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-cycloheptylidenepropanoate
CID 11600790
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-cyclooctylidenepropanoate?
The IUPAC name of methyl 3-cyclooctylidenepropanoate (CID 11694083) is methyl 3-cyclooctylidenepropanoate.
What is the SMILES notation for methyl 3-cyclooctylidenepropanoate?
The canonical SMILES for methyl 3-cyclooctylidenepropanoate is COC(=O)CC=C1CCCCCCC1.
What is the InChIKey of methyl 3-cyclooctylidenepropanoate?
The InChIKey is ONPHZQWBORRGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-14-12(13)10-9-11-7-5-3-2-4-6-8-11/h9H,2-8,10H2,1H3.
What are the key properties of methyl 3-cyclooctylidenepropanoate?
methyl 3-cyclooctylidenepropanoate has a molecular weight of 196.29 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclooctylidenepropanoate is sourced from PubChem (CID 11694083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).