heptyl 2-methylidene-4-oxopentanoate

C13H22O3 — CID 21359033

IUPACheptyl 2-methylidene-4-oxopentanoate
SMILESC=C(CC(C)=O)C(=O)OCCCCCCC
InChIInChI=1S/C13H22O3/c1-4-5-6-7-8-9-16-13(15)11(2)10-12(3)14/h2,4-10H2,1,3H3
InChIKeyMBWBOOBIVMLIIY-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.04
Rot. Bonds9

About heptyl 2-methylidene-4-oxopentanoate

heptyl 2-methylidene-4-oxopentanoate (PubChem CID 21359033) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is heptyl 2-methylidene-4-oxopentanoate.

Molecular Properties

Compound Nameheptyl 2-methylidene-4-oxopentanoate
PubChem CID21359033
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nameheptyl 2-methylidene-4-oxopentanoate
SMILESC=C(CC(C)=O)C(=O)OCCCCCCC
InChIInChI=1S/C13H22O3/c1-4-5-6-7-8-9-16-13(15)11(2)10-12(3)14/h2,4-10H2,1,3H3
InChIKeyMBWBOOBIVMLIIY-UHFFFAOYSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Hexanoic acid, 2-methylene-, ethyl ester
CID 3014221
Ethyl 2-methylenetridecanoate
CID 13661680
Ethyl 2-methylidenenonanoate
CID 10703126
Heptanoic acid, 2-methylene-, ethyl ester
CID 12456489
Ethyl 2-methylideneoctanoate
CID 12456491
Butyl-Menge Butylacrylat
CID 12684707
Ethyl 2-methylidenedecanoate
CID 13191418
3-Methylidene-oxacycloundecan-2-one
CID 14815026
2-(Methacryloyloxy)ethyl acetoacetone
CID 87625419
Diethyl 2,6-dimethyleneheptanedioate
CID 3017946
1-Fluoroheptyl 2-methylidenebutanoate
CID 175572542
Ethyl 2-methylene-4-oxopentanoate
CID 643168

Frequently Asked Questions

What is the IUPAC name of heptyl 2-methylidene-4-oxopentanoate?
The IUPAC name of heptyl 2-methylidene-4-oxopentanoate (CID 21359033) is heptyl 2-methylidene-4-oxopentanoate.
What is the SMILES notation for heptyl 2-methylidene-4-oxopentanoate?
The canonical SMILES for heptyl 2-methylidene-4-oxopentanoate is C=C(CC(C)=O)C(=O)OCCCCCCC.
What is the InChIKey of heptyl 2-methylidene-4-oxopentanoate?
The InChIKey is MBWBOOBIVMLIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-5-6-7-8-9-16-13(15)11(2)10-12(3)14/h2,4-10H2,1,3H3.
What are the key properties of heptyl 2-methylidene-4-oxopentanoate?
heptyl 2-methylidene-4-oxopentanoate has a molecular weight of 226.32 g/mol, XLogP of 3.04, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-methylidene-4-oxopentanoate is sourced from PubChem (CID 21359033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).