2-butylhept-2-enoic acid;ethenyl acetate

C15H26O4 — CID 87064174

IUPAC2-butylhept-2-enoic acid;ethenyl acetate
SMILESC=COC(C)=O.CCCCC=C(CCCC)C(=O)O
InChIInChI=1S/C11H20O2.C4H6O2/c1-3-5-7-9-10(11(12)13)8-6-4-2;1-3-6-4(2)5/h9H,3-8H2,1-2H3,(H,12,13);3H,1H2,2H3
InChIKeyDCTCWGHNPKMDNH-UHFFFAOYSA-N
MW270.37 g/mol
LogP4.07
Rot. Bonds8

About 2-butylhept-2-enoic acid;ethenyl acetate

2-butylhept-2-enoic acid;ethenyl acetate (PubChem CID 87064174) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-butylhept-2-enoic acid;ethenyl acetate.

Molecular Properties

Compound Name2-butylhept-2-enoic acid;ethenyl acetate
PubChem CID87064174
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name2-butylhept-2-enoic acid;ethenyl acetate
SMILESC=COC(C)=O.CCCCC=C(CCCC)C(=O)O
InChIInChI=1S/C11H20O2.C4H6O2/c1-3-5-7-9-10(11(12)13)8-6-4-2;1-3-6-4(2)5/h9H,3-8H2,1-2H3,(H,12,13);3H,1H2,2H3
InChIKeyDCTCWGHNPKMDNH-UHFFFAOYSA-N
XLogP4.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethenyl acetate;octadecane
CID 161470611
ethenyl acetate;heptane
CID 19104449
(E)-2-octyldec-2-enoic acid
CID 87824483
2-octylundec-2-enoic acid
CID 87266721
ethenyl acetate;formic acid
CID 175608061
ethanol;ethenyl acetate
CID 87099759
ethenyl acetate
CID 7904
methyl (Z)-2-butylhept-2-enoate
CID 11550182
buta-1,3-diene;(E)-2-methylhept-2-enoic acid
CID 87527009
butyl prop-2-enoate;ethenyl acetate;2-methylprop-2-enoic acid
CID 159202277
2-[2-[methyl(trimethylsilyloxy)silyl]ethyl]hept-2-enoic acid
CID 173349939
2-(chloromethyl)hept-2-enoic acid
CID 57071249

Frequently Asked Questions

What is the IUPAC name of 2-butylhept-2-enoic acid;ethenyl acetate?
The IUPAC name of 2-butylhept-2-enoic acid;ethenyl acetate (CID 87064174) is 2-butylhept-2-enoic acid;ethenyl acetate.
What is the SMILES notation for 2-butylhept-2-enoic acid;ethenyl acetate?
The canonical SMILES for 2-butylhept-2-enoic acid;ethenyl acetate is C=COC(C)=O.CCCCC=C(CCCC)C(=O)O.
What is the InChIKey of 2-butylhept-2-enoic acid;ethenyl acetate?
The InChIKey is DCTCWGHNPKMDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C4H6O2/c1-3-5-7-9-10(11(12)13)8-6-4-2;1-3-6-4(2)5/h9H,3-8H2,1-2H3,(H,12,13);3H,1H2,2H3.
What are the key properties of 2-butylhept-2-enoic acid;ethenyl acetate?
2-butylhept-2-enoic acid;ethenyl acetate has a molecular weight of 270.37 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylhept-2-enoic acid;ethenyl acetate is sourced from PubChem (CID 87064174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).