prop-2-enoyl 2-methylideneheptanoate

C11H16O3 — CID 87194277

IUPACprop-2-enoyl 2-methylideneheptanoate
SMILESC=CC(=O)OC(=O)C(=C)CCCCC
InChIInChI=1S/C11H16O3/c1-4-6-7-8-9(3)11(13)14-10(12)5-2/h5H,2-4,6-8H2,1H3
InChIKeyDIEYKQWOMBHLCI-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.38
Rot. Bonds6

About prop-2-enoyl 2-methylideneheptanoate

prop-2-enoyl 2-methylideneheptanoate (PubChem CID 87194277) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is prop-2-enoyl 2-methylideneheptanoate.

Molecular Properties

Compound Nameprop-2-enoyl 2-methylideneheptanoate
PubChem CID87194277
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nameprop-2-enoyl 2-methylideneheptanoate
SMILESC=CC(=O)OC(=O)C(=C)CCCCC
InChIInChI=1S/C11H16O3/c1-4-6-7-8-9(3)11(13)14-10(12)5-2/h5H,2-4,6-8H2,1H3
InChIKeyDIEYKQWOMBHLCI-UHFFFAOYSA-N
XLogP2.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methylidenetetradecanoyl 2-methylidenetetradecanoate
CID 175288875
prop-2-enoyl tetradecanoate
CID 157201572
butane;prop-2-enoyl 2-methylprop-2-enoate
CID 174895083
butyl 2-methylidene-6-prop-2-enoyloxyhexanoate
CID 57068152
2-prop-2-enoyloxyethyl 2-methylidenehexanoate
CID 56994433
3-prop-2-enoyloxypropyl 2-methylidenehexanoate
CID 56974872
nonyl 2-methylidenedodecanoate;prop-2-enoic acid
CID 135390219
dodecyl prop-2-enoate;prop-2-enoyl 2-methoxyprop-2-enoate
CID 174785474
2-methylidenebutanoyl hexanoate
CID 170553274
carboxy 2-methylidenehexanoate
CID 170167153
ethyl 2-methylprop-2-enoate;prop-2-enoyl octadecanoate
CID 174977721
2-methylidenehexadecanoic acid;pentadecyl prop-2-enoate;tridecyl prop-2-enoate
CID 88634530

Frequently Asked Questions

What is the IUPAC name of prop-2-enoyl 2-methylideneheptanoate?
The IUPAC name of prop-2-enoyl 2-methylideneheptanoate (CID 87194277) is prop-2-enoyl 2-methylideneheptanoate.
What is the SMILES notation for prop-2-enoyl 2-methylideneheptanoate?
The canonical SMILES for prop-2-enoyl 2-methylideneheptanoate is C=CC(=O)OC(=O)C(=C)CCCCC.
What is the InChIKey of prop-2-enoyl 2-methylideneheptanoate?
The InChIKey is DIEYKQWOMBHLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-6-7-8-9(3)11(13)14-10(12)5-2/h5H,2-4,6-8H2,1H3.
What are the key properties of prop-2-enoyl 2-methylideneheptanoate?
prop-2-enoyl 2-methylideneheptanoate has a molecular weight of 196.25 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoyl 2-methylideneheptanoate is sourced from PubChem (CID 87194277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).