1-(oxan-4-ylidene)-3-propylheptan-2-one

C15H26O2 — CID 123646377

IUPAC1-(oxan-4-ylidene)-3-propylheptan-2-one
SMILESCCCCC(CCC)C(=O)C=C1CCOCC1
InChIInChI=1S/C15H26O2/c1-3-5-7-14(6-4-2)15(16)12-13-8-10-17-11-9-13/h12,14H,3-11H2,1-2H3
InChIKeyRVWLQOJZKKVDGB-UHFFFAOYSA-N
MW238.37 g/mol
LogP3.90
Rot. Bonds7

About 1-(oxan-4-ylidene)-3-propylheptan-2-one

1-(oxan-4-ylidene)-3-propylheptan-2-one (PubChem CID 123646377) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 1-(oxan-4-ylidene)-3-propylheptan-2-one.

Molecular Properties

Compound Name1-(oxan-4-ylidene)-3-propylheptan-2-one
PubChem CID123646377
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name1-(oxan-4-ylidene)-3-propylheptan-2-one
SMILESCCCCC(CCC)C(=O)C=C1CCOCC1
InChIInChI=1S/C15H26O2/c1-3-5-7-14(6-4-2)15(16)12-13-8-10-17-11-9-13/h12,14H,3-11H2,1-2H3
InChIKeyRVWLQOJZKKVDGB-UHFFFAOYSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-ylidene)-3-propylheptan-2-one?
The IUPAC name of 1-(oxan-4-ylidene)-3-propylheptan-2-one (CID 123646377) is 1-(oxan-4-ylidene)-3-propylheptan-2-one.
What is the SMILES notation for 1-(oxan-4-ylidene)-3-propylheptan-2-one?
The canonical SMILES for 1-(oxan-4-ylidene)-3-propylheptan-2-one is CCCCC(CCC)C(=O)C=C1CCOCC1.
What is the InChIKey of 1-(oxan-4-ylidene)-3-propylheptan-2-one?
The InChIKey is RVWLQOJZKKVDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-3-5-7-14(6-4-2)15(16)12-13-8-10-17-11-9-13/h12,14H,3-11H2,1-2H3.
What are the key properties of 1-(oxan-4-ylidene)-3-propylheptan-2-one?
1-(oxan-4-ylidene)-3-propylheptan-2-one has a molecular weight of 238.37 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-ylidene)-3-propylheptan-2-one is sourced from PubChem (CID 123646377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).