13-(oxan-2-yloxy)tridec-1-en-3-one

C18H32O3 — CID 10541988

IUPAC13-(oxan-2-yloxy)tridec-1-en-3-one
SMILESC=CC(=O)CCCCCCCCCCOC1CCCCO1
InChIInChI=1S/C18H32O3/c1-2-17(19)13-9-7-5-3-4-6-8-11-15-20-18-14-10-12-16-21-18/h2,18H,1,3-16H2
InChIKeyMRMSVYGIZGBDKG-UHFFFAOYSA-N
MW296.45 g/mol
LogP4.80
Rot. Bonds13

About 13-(oxan-2-yloxy)tridec-1-en-3-one

13-(oxan-2-yloxy)tridec-1-en-3-one (PubChem CID 10541988) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is 13-(oxan-2-yloxy)tridec-1-en-3-one.

Molecular Properties

Compound Name13-(oxan-2-yloxy)tridec-1-en-3-one
PubChem CID10541988
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name13-(oxan-2-yloxy)tridec-1-en-3-one
SMILESC=CC(=O)CCCCCCCCCCOC1CCCCO1
InChIInChI=1S/C18H32O3/c1-2-17(19)13-9-7-5-3-4-6-8-11-15-20-18-14-10-12-16-21-18/h2,18H,1,3-16H2
InChIKeyMRMSVYGIZGBDKG-UHFFFAOYSA-N
XLogP4.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(10R)-10-(oxan-2-yloxy)dodec-1-en-6-one
CID 10468996
(E)-15-(oxan-2-yloxy)pentadec-3-en-5-one
CID 13439915
7-(Oxan-2-yloxy)hept-1-en-3-one
CID 102500250

Frequently Asked Questions

What is the IUPAC name of 13-(oxan-2-yloxy)tridec-1-en-3-one?
The IUPAC name of 13-(oxan-2-yloxy)tridec-1-en-3-one (CID 10541988) is 13-(oxan-2-yloxy)tridec-1-en-3-one.
What is the SMILES notation for 13-(oxan-2-yloxy)tridec-1-en-3-one?
The canonical SMILES for 13-(oxan-2-yloxy)tridec-1-en-3-one is C=CC(=O)CCCCCCCCCCOC1CCCCO1.
What is the InChIKey of 13-(oxan-2-yloxy)tridec-1-en-3-one?
The InChIKey is MRMSVYGIZGBDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O3/c1-2-17(19)13-9-7-5-3-4-6-8-11-15-20-18-14-10-12-16-21-18/h2,18H,1,3-16H2.
What are the key properties of 13-(oxan-2-yloxy)tridec-1-en-3-one?
13-(oxan-2-yloxy)tridec-1-en-3-one has a molecular weight of 296.45 g/mol, XLogP of 4.80, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(oxan-2-yloxy)tridec-1-en-3-one is sourced from PubChem (CID 10541988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).