1-(2-pentyloxan-3-ylidene)heptan-2-one

C17H30O2 — CID 175326371

IUPAC1-(2-pentyloxan-3-ylidene)heptan-2-one
SMILESCCCCCC(=O)C=C1CCCOC1CCCCC
InChIInChI=1S/C17H30O2/c1-3-5-7-11-16(18)14-15-10-9-13-19-17(15)12-8-6-4-2/h14,17H,3-13H2,1-2H3
InChIKeyPDZZKJXPLKPGAS-UHFFFAOYSA-N
MW266.42 g/mol
LogP4.82
Rot. Bonds9

About 1-(2-pentyloxan-3-ylidene)heptan-2-one

1-(2-pentyloxan-3-ylidene)heptan-2-one (PubChem CID 175326371) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is 1-(2-pentyloxan-3-ylidene)heptan-2-one.

Molecular Properties

Compound Name1-(2-pentyloxan-3-ylidene)heptan-2-one
PubChem CID175326371
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name1-(2-pentyloxan-3-ylidene)heptan-2-one
SMILESCCCCCC(=O)C=C1CCCOC1CCCCC
InChIInChI=1S/C17H30O2/c1-3-5-7-11-16(18)14-15-10-9-13-19-17(15)12-8-6-4-2/h14,17H,3-13H2,1-2H3
InChIKeyPDZZKJXPLKPGAS-UHFFFAOYSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-(2-pentyloxan-3-ylidene)heptan-2-one?
The IUPAC name of 1-(2-pentyloxan-3-ylidene)heptan-2-one (CID 175326371) is 1-(2-pentyloxan-3-ylidene)heptan-2-one.
What is the SMILES notation for 1-(2-pentyloxan-3-ylidene)heptan-2-one?
The canonical SMILES for 1-(2-pentyloxan-3-ylidene)heptan-2-one is CCCCCC(=O)C=C1CCCOC1CCCCC.
What is the InChIKey of 1-(2-pentyloxan-3-ylidene)heptan-2-one?
The InChIKey is PDZZKJXPLKPGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2/c1-3-5-7-11-16(18)14-15-10-9-13-19-17(15)12-8-6-4-2/h14,17H,3-13H2,1-2H3.
What are the key properties of 1-(2-pentyloxan-3-ylidene)heptan-2-one?
1-(2-pentyloxan-3-ylidene)heptan-2-one has a molecular weight of 266.42 g/mol, XLogP of 4.82, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pentyloxan-3-ylidene)heptan-2-one is sourced from PubChem (CID 175326371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).