(9E,13E)-2,9,13-trimethyl-15-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-one

C23H38O3 — CID 22966933

IUPAC(9E,13E)-2,9,13-trimethyl-15-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-one
SMILESCC(C)=CCCC(=O)CC/C(C)=C/CC/C(C)=C/COC1CCCCO1
InChIInChI=1S/C23H38O3/c1-19(2)9-7-12-22(24)15-14-20(3)10-8-11-21(4)16-18-26-23-13-5-6-17-25-23/h9-10,16,23H,5-8,11-15,17-18H2,1-4H3/b20-10+,21-16+
InChIKeyXVWVSLVXVDJMFI-UYFDDYNLSA-N
MW362.55 g/mol
LogP6.30
Rot. Bonds12

About (9E,13E)-2,9,13-trimethyl-15-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-one

(9E,13E)-2,9,13-trimethyl-15-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-one (PubChem CID 22966933) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is (9E,13E)-2,9,13-trimethyl-15-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-one.

Molecular Properties

Compound Name(9E,13E)-2,9,13-trimethyl-15-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-one
PubChem CID22966933
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name(9E,13E)-2,9,13-trimethyl-15-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-one
SMILESCC(C)=CCCC(=O)CC/C(C)=C/CC/C(C)=C/COC1CCCCO1
InChIInChI=1S/C23H38O3/c1-19(2)9-7-12-22(24)15-14-20(3)10-8-11-21(4)16-18-26-23-13-5-6-17-25-23/h9-10,16,23H,5-8,11-15,17-18H2,1-4H3/b20-10+,21-16+
InChIKeyXVWVSLVXVDJMFI-UYFDDYNLSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (9E,13E)-2,9,13-trimethyl-15-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-one?
The IUPAC name of (9E,13E)-2,9,13-trimethyl-15-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-one (CID 22966933) is (9E,13E)-2,9,13-trimethyl-15-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-one.
What is the SMILES notation for (9E,13E)-2,9,13-trimethyl-15-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-one?
The canonical SMILES for (9E,13E)-2,9,13-trimethyl-15-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-one is CC(C)=CCCC(=O)CC/C(C)=C/CC/C(C)=C/COC1CCCCO1.
What is the InChIKey of (9E,13E)-2,9,13-trimethyl-15-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-one?
The InChIKey is XVWVSLVXVDJMFI-UYFDDYNLSA-N. The full InChI is InChI=1S/C23H38O3/c1-19(2)9-7-12-22(24)15-14-20(3)10-8-11-21(4)16-18-26-23-13-5-6-17-25-23/h9-10,16,23H,5-8,11-15,17-18H2,1-4H3/b20-10+,21-16+.
What are the key properties of (9E,13E)-2,9,13-trimethyl-15-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-one?
(9E,13E)-2,9,13-trimethyl-15-(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 (9E,13E)-2,9,13-trimethyl-15-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-one is sourced from PubChem (CID 22966933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).