2-ethenylheptyl acetate

C11H20O2 — CID 12794026

IUPAC2-ethenylheptyl acetate
SMILESC=CC(CCCCC)COC(C)=O
InChIInChI=1S/C11H20O2/c1-4-6-7-8-11(5-2)9-13-10(3)12/h5,11H,2,4,6-9H2,1,3H3
InChIKeyQVERIIZQWRWYMN-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.93
Rot. Bonds7

About 2-ethenylheptyl acetate

2-ethenylheptyl acetate (PubChem CID 12794026) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 2-ethenylheptyl acetate.

Molecular Properties

Compound Name2-ethenylheptyl acetate
PubChem CID12794026
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name2-ethenylheptyl acetate
SMILESC=CC(CCCCC)COC(C)=O
InChIInChI=1S/C11H20O2/c1-4-6-7-8-11(5-2)9-13-10(3)12/h5,11H,2,4,6-9H2,1,3H3
InChIKeyQVERIIZQWRWYMN-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-ethenyldecyl acetate
CID 18790895
2-hydroxytridecyl acetate
CID 170716401
2-butyltridecyl acetate
CID 163783668
2-butyloctyl acetate
CID 87569476
2-fluoroheptyl acetate
CID 24973893
10-ethenylnonadecane
CID 57244946
2-propylundecyl acetate
CID 170849319
ethane;9-ethenylheptadecane;octane
CID 168985515
(3R)-3-ethyloct-1-ene
CID 50898077
undec-1-en-3-yl acetate
CID 3023472
2-acetyloxyethyl acetate;hexane
CID 137406148
3-(ethoxymethoxymethyl)dec-1-ene
CID 150328401

Frequently Asked Questions

What is the IUPAC name of 2-ethenylheptyl acetate?
The IUPAC name of 2-ethenylheptyl acetate (CID 12794026) is 2-ethenylheptyl acetate.
What is the SMILES notation for 2-ethenylheptyl acetate?
The canonical SMILES for 2-ethenylheptyl acetate is C=CC(CCCCC)COC(C)=O.
What is the InChIKey of 2-ethenylheptyl acetate?
The InChIKey is QVERIIZQWRWYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-6-7-8-11(5-2)9-13-10(3)12/h5,11H,2,4,6-9H2,1,3H3.
What are the key properties of 2-ethenylheptyl acetate?
2-ethenylheptyl acetate has a molecular weight of 184.28 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenylheptyl acetate is sourced from PubChem (CID 12794026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).