6-methyl-4-(8-methylnona-1,8-dien-2-yloxy)heptan-3-one

C18H32O2 — CID 90785265

IUPAC6-methyl-4-(8-methylnona-1,8-dien-2-yloxy)heptan-3-one
SMILESC=C(C)CCCCCC(=C)OC(CC(C)C)C(=O)CC
InChIInChI=1S/C18H32O2/c1-7-17(19)18(13-15(4)5)20-16(6)12-10-8-9-11-14(2)3/h15,18H,2,6-13H2,1,3-5H3
InChIKeyPWOGYFZYXNTIRY-UHFFFAOYSA-N
MW280.45 g/mol
LogP5.44
Rot. Bonds12

About 6-methyl-4-(8-methylnona-1,8-dien-2-yloxy)heptan-3-one

6-methyl-4-(8-methylnona-1,8-dien-2-yloxy)heptan-3-one (PubChem CID 90785265) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is 6-methyl-4-(8-methylnona-1,8-dien-2-yloxy)heptan-3-one.

Molecular Properties

Compound Name6-methyl-4-(8-methylnona-1,8-dien-2-yloxy)heptan-3-one
PubChem CID90785265
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name6-methyl-4-(8-methylnona-1,8-dien-2-yloxy)heptan-3-one
SMILESC=C(C)CCCCCC(=C)OC(CC(C)C)C(=O)CC
InChIInChI=1S/C18H32O2/c1-7-17(19)18(13-15(4)5)20-16(6)12-10-8-9-11-14(2)3/h15,18H,2,6-13H2,1,3-5H3
InChIKeyPWOGYFZYXNTIRY-UHFFFAOYSA-N
XLogP5.44
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 ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-(8-methylnona-1,8-dien-2-yloxy)heptan-3-one?
The IUPAC name of 6-methyl-4-(8-methylnona-1,8-dien-2-yloxy)heptan-3-one (CID 90785265) is 6-methyl-4-(8-methylnona-1,8-dien-2-yloxy)heptan-3-one.
What is the SMILES notation for 6-methyl-4-(8-methylnona-1,8-dien-2-yloxy)heptan-3-one?
The canonical SMILES for 6-methyl-4-(8-methylnona-1,8-dien-2-yloxy)heptan-3-one is C=C(C)CCCCCC(=C)OC(CC(C)C)C(=O)CC.
What is the InChIKey of 6-methyl-4-(8-methylnona-1,8-dien-2-yloxy)heptan-3-one?
The InChIKey is PWOGYFZYXNTIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O2/c1-7-17(19)18(13-15(4)5)20-16(6)12-10-8-9-11-14(2)3/h15,18H,2,6-13H2,1,3-5H3.
What are the key properties of 6-methyl-4-(8-methylnona-1,8-dien-2-yloxy)heptan-3-one?
6-methyl-4-(8-methylnona-1,8-dien-2-yloxy)heptan-3-one has a molecular weight of 280.45 g/mol, XLogP of 5.44, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(8-methylnona-1,8-dien-2-yloxy)heptan-3-one is sourced from PubChem (CID 90785265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).