[(Z)-non-7-enyl] (E)-6-methyloct-6-enoate

C18H32O2 — CID 163319800

IUPAC[(Z)-non-7-enyl] (E)-6-methyloct-6-enoate
SMILESC/C=C\CCCCCCOC(=O)CCCC/C(C)=C/C
InChIInChI=1S/C18H32O2/c1-4-6-7-8-9-10-13-16-20-18(19)15-12-11-14-17(3)5-2/h4-6H,7-16H2,1-3H3/b6-4-,17-5+
InChIKeyACUDHUGNDFKUEP-PMOVNYAYSA-N
MW280.45 g/mol
LogP5.58
Rot. Bonds12

About [(Z)-non-7-enyl] (E)-6-methyloct-6-enoate

[(Z)-non-7-enyl] (E)-6-methyloct-6-enoate (PubChem CID 163319800) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is [(Z)-non-7-enyl] (E)-6-methyloct-6-enoate.

Molecular Properties

Compound Name[(Z)-non-7-enyl] (E)-6-methyloct-6-enoate
PubChem CID163319800
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name[(Z)-non-7-enyl] (E)-6-methyloct-6-enoate
SMILESC/C=C\CCCCCCOC(=O)CCCC/C(C)=C/C
InChIInChI=1S/C18H32O2/c1-4-6-7-8-9-10-13-16-20-18(19)15-12-11-14-17(3)5-2/h4-6H,7-16H2,1-3H3/b6-4-,17-5+
InChIKeyACUDHUGNDFKUEP-PMOVNYAYSA-N
XLogP5.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.58
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

hex-4-enyl (E)-non-7-enoate
CID 155355569
[(E)-hept-5-enyl] heptacosanoate
CID 102118801
[(E)-pent-3-enyl] (E)-undec-9-enoate
CID 155355570
pent-3-enyl (E)-dodec-10-enoate
CID 155355573
butyl (E)-pentadec-13-enoate
CID 88959332
butyl (E)-dodec-10-enoate
CID 88959354
2-hydroxyethyl (Z)-undec-9-enoate
CID 89085780
8-methylnonyl (E)-undec-9-enoate
CID 130425316
hexyl (E)-hept-5-enoate
CID 139695885
tridec-11-enyl acetate
CID 537063
[(E)-tetradec-12-enyl] acetate
CID 5365773
dec-8-enyl acetate
CID 73186998

Frequently Asked Questions

What is the IUPAC name of [(Z)-non-7-enyl] (E)-6-methyloct-6-enoate?
The IUPAC name of [(Z)-non-7-enyl] (E)-6-methyloct-6-enoate (CID 163319800) is [(Z)-non-7-enyl] (E)-6-methyloct-6-enoate.
What is the SMILES notation for [(Z)-non-7-enyl] (E)-6-methyloct-6-enoate?
The canonical SMILES for [(Z)-non-7-enyl] (E)-6-methyloct-6-enoate is C/C=C\CCCCCCOC(=O)CCCC/C(C)=C/C.
What is the InChIKey of [(Z)-non-7-enyl] (E)-6-methyloct-6-enoate?
The InChIKey is ACUDHUGNDFKUEP-PMOVNYAYSA-N. The full InChI is InChI=1S/C18H32O2/c1-4-6-7-8-9-10-13-16-20-18(19)15-12-11-14-17(3)5-2/h4-6H,7-16H2,1-3H3/b6-4-,17-5+.
What are the key properties of [(Z)-non-7-enyl] (E)-6-methyloct-6-enoate?
[(Z)-non-7-enyl] (E)-6-methyloct-6-enoate has a molecular weight of 280.45 g/mol, XLogP of 5.58, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-non-7-enyl] (E)-6-methyloct-6-enoate is sourced from PubChem (CID 163319800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).