prop-2-enyl 2-methylidenebutanoate

C8H12O2 — CID 12684713

IUPACprop-2-enyl 2-methylidenebutanoate
SMILESC=CCOC(=O)C(=C)CC
InChIInChI=1S/C8H12O2/c1-4-6-10-8(9)7(3)5-2/h4H,1,3,5-6H2,2H3
InChIKeyMLBYRTGCEBLGMY-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.68
Rot. Bonds4

About prop-2-enyl 2-methylidenebutanoate

prop-2-enyl 2-methylidenebutanoate (PubChem CID 12684713) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is prop-2-enyl 2-methylidenebutanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-methylidenebutanoate
PubChem CID12684713
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Nameprop-2-enyl 2-methylidenebutanoate
SMILESC=CCOC(=O)C(=C)CC
InChIInChI=1S/C8H12O2/c1-4-6-10-8(9)7(3)5-2/h4H,1,3,5-6H2,2H3
InChIKeyMLBYRTGCEBLGMY-UHFFFAOYSA-N
XLogP1.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-sulfanylideneethyl 2-methylidenebutanoate
CID 54364381
prop-2-enyl 2-(fluoromethyl)prop-2-enoate
CID 67041234
prop-2-enyl 2-(acetyloxymethyl)prop-2-enoate
CID 87121209
prop-2-enyl 4-(dimethylamino)-2-methylidenebutanoate
CID 87182832
ethoxyethane;prop-2-enyl 2-methylprop-2-enoate
CID 87074537
2-prop-2-enoyloxyethyl 2-methylidenebutanoate
CID 57033268
azane;prop-2-enyl propanoate
CID 87729437
2-O-[(E)-pent-2-enyl] 1-O-prop-2-enyl oxalate
CID 155300738
1-O-but-2-enyl 4-O-prop-2-enyl 2-methylidenebutanedioate
CID 175499446
propan-2-one;prop-2-enyl propanoate
CID 174904905
chloromethane;prop-2-enyl propanoate
CID 174815872
butan-2-one;prop-2-enyl acetate
CID 118347758

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-methylidenebutanoate?
The IUPAC name of prop-2-enyl 2-methylidenebutanoate (CID 12684713) is prop-2-enyl 2-methylidenebutanoate.
What is the SMILES notation for prop-2-enyl 2-methylidenebutanoate?
The canonical SMILES for prop-2-enyl 2-methylidenebutanoate is C=CCOC(=O)C(=C)CC.
What is the InChIKey of prop-2-enyl 2-methylidenebutanoate?
The InChIKey is MLBYRTGCEBLGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-4-6-10-8(9)7(3)5-2/h4H,1,3,5-6H2,2H3.
What are the key properties of prop-2-enyl 2-methylidenebutanoate?
prop-2-enyl 2-methylidenebutanoate has a molecular weight of 140.18 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-methylidenebutanoate is sourced from PubChem (CID 12684713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).