2,9,13-trimethyl-1-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-one

C23H38O3 — CID 54054578

IUPAC2,9,13-trimethyl-1-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-one
SMILESCC=C(C)CCC=C(C)CCC(=O)CCC=C(C)COC1CCCCO1
InChIInChI=1S/C23H38O3/c1-5-19(2)10-8-11-20(3)15-16-22(24)13-9-12-21(4)18-26-23-14-6-7-17-25-23/h5,11-12,23H,6-10,13-18H2,1-4H3
InChIKeyLVIVXJWBIVBNAV-UHFFFAOYSA-N
MW362.55 g/mol
LogP6.30
Rot. Bonds12

About 2,9,13-trimethyl-1-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-one

2,9,13-trimethyl-1-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-one (PubChem CID 54054578) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is 2,9,13-trimethyl-1-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-one.

Molecular Properties

Compound Name2,9,13-trimethyl-1-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-one
PubChem CID54054578
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name2,9,13-trimethyl-1-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-one
SMILESCC=C(C)CCC=C(C)CCC(=O)CCC=C(C)COC1CCCCO1
InChIInChI=1S/C23H38O3/c1-5-19(2)10-8-11-20(3)15-16-22(24)13-9-12-21(4)18-26-23-14-6-7-17-25-23/h5,11-12,23H,6-10,13-18H2,1-4H3
InChIKeyLVIVXJWBIVBNAV-UHFFFAOYSA-N
XLogP6.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,9,13-trimethyl-1-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-one with MolForge

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Related Compounds

ethyl (4E,8E)-4,8-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate
CID 14214227
(5E,9E)-6,10-dimethyl-11-(oxan-2-yloxy)undeca-5,9-dien-2-one
CID 10085835
4-Methyl-6-(tetrahydropyran-2-yloxy)hex-4-enal
CID 5367936
(7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-yn-4-one
CID 15726399
(E)-7-(oxan-2-yloxy)hept-5-en-2-one
CID 10632332
(5E,9E)-6,10-dimethyl-13-(oxan-2-yloxy)trideca-5,9-dien-2-one
CID 12000504
(2Z,4E)-1-(oxan-2-yloxy)tetradeca-2,4-dien-6-one
CID 13939104
(2E)-3,7,11-trimethyl-1-(oxan-2-yloxy)dodeca-2,10-dien-5-one
CID 15765002
3-methyl-4-[(E)-4-(oxan-2-yloxy)but-2-enyl]cyclobut-3-ene-1,2-dione
CID 134993365
(2E,6E,10E)-3,7,11,15-tetramethyl-1-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-5-one
CID 10894404
(E)-6-methyl-8-(oxan-2-yloxy)oct-6-en-3-one
CID 11791314
4-Methyl-6-(oxan-2-yloxy)hex-4-enal
CID 559017

Frequently Asked Questions

What is the IUPAC name of 2,9,13-trimethyl-1-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-one?
The IUPAC name of 2,9,13-trimethyl-1-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-one (CID 54054578) is 2,9,13-trimethyl-1-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-one.
What is the SMILES notation for 2,9,13-trimethyl-1-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-one?
The canonical SMILES for 2,9,13-trimethyl-1-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-one is CC=C(C)CCC=C(C)CCC(=O)CCC=C(C)COC1CCCCO1.
What is the InChIKey of 2,9,13-trimethyl-1-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-one?
The InChIKey is LVIVXJWBIVBNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O3/c1-5-19(2)10-8-11-20(3)15-16-22(24)13-9-12-21(4)18-26-23-14-6-7-17-25-23/h5,11-12,23H,6-10,13-18H2,1-4H3.
What are the key properties of 2,9,13-trimethyl-1-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-one?
2,9,13-trimethyl-1-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-one has a molecular weight of 362.55 g/mol, XLogP of 6.30, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9,13-trimethyl-1-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-one is sourced from PubChem (CID 54054578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).