[(E)-12-acetyloxy-6-oxododec-7-enyl] acetate

C16H26O5 — CID 132509897

IUPAC[(E)-12-acetyloxy-6-oxododec-7-enyl] acetate
SMILESCC(=O)OCCCC/C=C/C(=O)CCCCCOC(C)=O
InChIInChI=1S/C16H26O5/c1-14(17)20-12-8-4-3-6-10-16(19)11-7-5-9-13-21-15(2)18/h6,10H,3-5,7-9,11-13H2,1-2H3/b10-6+
InChIKeyGVQQGNSBEYTHSN-UXBLZVDNSA-N
MW298.38 g/mol
LogP2.97
Rot. Bonds12

About [(E)-12-acetyloxy-6-oxododec-7-enyl] acetate

[(E)-12-acetyloxy-6-oxododec-7-enyl] acetate (PubChem CID 132509897) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is [(E)-12-acetyloxy-6-oxododec-7-enyl] acetate.

Molecular Properties

Compound Name[(E)-12-acetyloxy-6-oxododec-7-enyl] acetate
PubChem CID132509897
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name[(E)-12-acetyloxy-6-oxododec-7-enyl] acetate
SMILESCC(=O)OCCCC/C=C/C(=O)CCCCCOC(C)=O
InChIInChI=1S/C16H26O5/c1-14(17)20-12-8-4-3-6-10-16(19)11-7-5-9-13-21-15(2)18/h6,10H,3-5,7-9,11-13H2,1-2H3/b10-6+
InChIKeyGVQQGNSBEYTHSN-UXBLZVDNSA-N
XLogP2.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

20-acetyloxyicos-11-enyl acetate
CID 537116
[(E)-18-acetyloxyoctadec-9-enyl] acetate
CID 11783567
tridec-11-enyl acetate
CID 537063
[(E)-tetradec-12-enyl] acetate
CID 5365773
dec-8-enyl acetate
CID 73186998
16-acetyloxyhexadeca-4,12-dienyl acetate
CID 54570942
[(4E,12E)-16-acetyloxyhexadeca-4,12-dienyl] acetate
CID 23331437
[(10Z,14Z)-hexadeca-10,14-dienyl] acetate
CID 102055670
[(E)-8-iodooct-7-enyl] acetate
CID 14157625
octadec-8-enyl acetate
CID 538134
[(Z)-tridec-10-enyl] acetate
CID 13086957
[(Z)-octadec-13-enyl] acetate
CID 5363293

Frequently Asked Questions

What is the IUPAC name of [(E)-12-acetyloxy-6-oxododec-7-enyl] acetate?
The IUPAC name of [(E)-12-acetyloxy-6-oxododec-7-enyl] acetate (CID 132509897) is [(E)-12-acetyloxy-6-oxododec-7-enyl] acetate.
What is the SMILES notation for [(E)-12-acetyloxy-6-oxododec-7-enyl] acetate?
The canonical SMILES for [(E)-12-acetyloxy-6-oxododec-7-enyl] acetate is CC(=O)OCCCC/C=C/C(=O)CCCCCOC(C)=O.
What is the InChIKey of [(E)-12-acetyloxy-6-oxododec-7-enyl] acetate?
The InChIKey is GVQQGNSBEYTHSN-UXBLZVDNSA-N. The full InChI is InChI=1S/C16H26O5/c1-14(17)20-12-8-4-3-6-10-16(19)11-7-5-9-13-21-15(2)18/h6,10H,3-5,7-9,11-13H2,1-2H3/b10-6+.
What are the key properties of [(E)-12-acetyloxy-6-oxododec-7-enyl] acetate?
[(E)-12-acetyloxy-6-oxododec-7-enyl] acetate has a molecular weight of 298.38 g/mol, XLogP of 2.97, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-12-acetyloxy-6-oxododec-7-enyl] acetate is sourced from PubChem (CID 132509897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).