1-cyanoprop-2-enyl 2-methylidenehexanoate

C11H15NO2 — CID 175322069

IUPAC1-cyanoprop-2-enyl 2-methylidenehexanoate
SMILESC=CC(C#N)OC(=O)C(=C)CCCC
InChIInChI=1S/C11H15NO2/c1-4-6-7-9(3)11(13)14-10(5-2)8-12/h5,10H,2-4,6-7H2,1H3
InChIKeyMUCRLOCXDPKBJX-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.35
Rot. Bonds6

About 1-cyanoprop-2-enyl 2-methylidenehexanoate

1-cyanoprop-2-enyl 2-methylidenehexanoate (PubChem CID 175322069) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 1-cyanoprop-2-enyl 2-methylidenehexanoate.

Molecular Properties

Compound Name1-cyanoprop-2-enyl 2-methylidenehexanoate
PubChem CID175322069
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name1-cyanoprop-2-enyl 2-methylidenehexanoate
SMILESC=CC(C#N)OC(=O)C(=C)CCCC
InChIInChI=1S/C11H15NO2/c1-4-6-7-9(3)11(13)14-10(5-2)8-12/h5,10H,2-4,6-7H2,1H3
InChIKeyMUCRLOCXDPKBJX-UHFFFAOYSA-N
XLogP2.35
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylidenehexaneperoxoic acid;prop-1-ene
CID 174973905
carboxy 2-methylidenehexanoate
CID 170167153
2-methylidenebutanoic acid;2-methylidenehexanoic acid;prop-2-enenitrile
CID 87469422
2-prop-2-enoyloxyethyl 2-methylidenehexanoate
CID 56994433
butyl 2-methylidenepentanoate;propan-2-yl 2-methylidenepentanoate
CID 134518483
1-fluoroheptyl 2-methylidenetetradecanoate
CID 156699998
3-prop-2-enoyloxypropyl 2-methylidenehexanoate
CID 56974872
2-methylbuta-1,3-diene;2-methylidenehexanoic acid;prop-2-enenitrile
CID 88505105
prop-2-enoyl 2-methylideneheptanoate
CID 87194277
2-methylidenetetradecanoyl 2-methylidenetetradecanoate
CID 175288875
2-aminoethyl 2-methylidenehexanoate
CID 54444822
di(propan-2-yloxy)silyl 2-methylidenehexanoate
CID 173111713

Frequently Asked Questions

What is the IUPAC name of 1-cyanoprop-2-enyl 2-methylidenehexanoate?
The IUPAC name of 1-cyanoprop-2-enyl 2-methylidenehexanoate (CID 175322069) is 1-cyanoprop-2-enyl 2-methylidenehexanoate.
What is the SMILES notation for 1-cyanoprop-2-enyl 2-methylidenehexanoate?
The canonical SMILES for 1-cyanoprop-2-enyl 2-methylidenehexanoate is C=CC(C#N)OC(=O)C(=C)CCCC.
What is the InChIKey of 1-cyanoprop-2-enyl 2-methylidenehexanoate?
The InChIKey is MUCRLOCXDPKBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-4-6-7-9(3)11(13)14-10(5-2)8-12/h5,10H,2-4,6-7H2,1H3.
What are the key properties of 1-cyanoprop-2-enyl 2-methylidenehexanoate?
1-cyanoprop-2-enyl 2-methylidenehexanoate has a molecular weight of 193.25 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanoprop-2-enyl 2-methylidenehexanoate is sourced from PubChem (CID 175322069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).