(2E,5E,7E)-3-methyl-1-(oxan-2-yloxy)nona-2,5,7-trien-4-one

C15H22O3 — CID 10060672

IUPAC(2E,5E,7E)-3-methyl-1-(oxan-2-yloxy)nona-2,5,7-trien-4-one
SMILESC/C=C/C=C/C(=O)/C(C)=C/COC1CCCCO1
InChIInChI=1S/C15H22O3/c1-3-4-5-8-14(16)13(2)10-12-18-15-9-6-7-11-17-15/h3-5,8,10,15H,6-7,9,11-12H2,1-2H3/b4-3+,8-5+,13-10+
InChIKeyUZSNICRWEVGGSC-NKDDSOFCSA-N
MW250.34 g/mol
LogP3.18
Rot. Bonds6

About (2E,5E,7E)-3-methyl-1-(oxan-2-yloxy)nona-2,5,7-trien-4-one

(2E,5E,7E)-3-methyl-1-(oxan-2-yloxy)nona-2,5,7-trien-4-one (PubChem CID 10060672) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2E,5E,7E)-3-methyl-1-(oxan-2-yloxy)nona-2,5,7-trien-4-one.

Molecular Properties

Compound Name(2E,5E,7E)-3-methyl-1-(oxan-2-yloxy)nona-2,5,7-trien-4-one
PubChem CID10060672
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(2E,5E,7E)-3-methyl-1-(oxan-2-yloxy)nona-2,5,7-trien-4-one
SMILESC/C=C/C=C/C(=O)/C(C)=C/COC1CCCCO1
InChIInChI=1S/C15H22O3/c1-3-4-5-8-14(16)13(2)10-12-18-15-9-6-7-11-17-15/h3-5,8,10,15H,6-7,9,11-12H2,1-2H3/b4-3+,8-5+,13-10+
InChIKeyUZSNICRWEVGGSC-NKDDSOFCSA-N
XLogP3.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,5E,7E)-3-methyl-1-(oxan-2-yloxy)nona-2,5,7-trien-4-one?
The IUPAC name of (2E,5E,7E)-3-methyl-1-(oxan-2-yloxy)nona-2,5,7-trien-4-one (CID 10060672) is (2E,5E,7E)-3-methyl-1-(oxan-2-yloxy)nona-2,5,7-trien-4-one.
What is the SMILES notation for (2E,5E,7E)-3-methyl-1-(oxan-2-yloxy)nona-2,5,7-trien-4-one?
The canonical SMILES for (2E,5E,7E)-3-methyl-1-(oxan-2-yloxy)nona-2,5,7-trien-4-one is C/C=C/C=C/C(=O)/C(C)=C/COC1CCCCO1.
What is the InChIKey of (2E,5E,7E)-3-methyl-1-(oxan-2-yloxy)nona-2,5,7-trien-4-one?
The InChIKey is UZSNICRWEVGGSC-NKDDSOFCSA-N. The full InChI is InChI=1S/C15H22O3/c1-3-4-5-8-14(16)13(2)10-12-18-15-9-6-7-11-17-15/h3-5,8,10,15H,6-7,9,11-12H2,1-2H3/b4-3+,8-5+,13-10+.
What are the key properties of (2E,5E,7E)-3-methyl-1-(oxan-2-yloxy)nona-2,5,7-trien-4-one?
(2E,5E,7E)-3-methyl-1-(oxan-2-yloxy)nona-2,5,7-trien-4-one has a molecular weight of 250.34 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E,7E)-3-methyl-1-(oxan-2-yloxy)nona-2,5,7-trien-4-one is sourced from PubChem (CID 10060672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).