(E)-17-(oxan-2-yloxy)heptadec-9-en-11,13-diyn-8-one

C22H32O3 — CID 11382353

IUPAC(E)-17-(oxan-2-yloxy)heptadec-9-en-11,13-diyn-8-one
SMILESCCCCCCCC(=O)/C=C/C#CC#CCCCOC1CCCCO1
InChIInChI=1S/C22H32O3/c1-2-3-4-8-11-16-21(23)17-12-9-6-5-7-10-14-19-24-22-18-13-15-20-25-22/h12,17,22H,2-4,8,10-11,13-16,18-20H2,1H3/b17-12+
InChIKeyVCMBPQYOENSLEH-SFQUDFHCSA-N
MW344.50 g/mol
LogP4.80
Rot. Bonds11

About (E)-17-(oxan-2-yloxy)heptadec-9-en-11,13-diyn-8-one

(E)-17-(oxan-2-yloxy)heptadec-9-en-11,13-diyn-8-one (PubChem CID 11382353) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (E)-17-(oxan-2-yloxy)heptadec-9-en-11,13-diyn-8-one.

Molecular Properties

Compound Name(E)-17-(oxan-2-yloxy)heptadec-9-en-11,13-diyn-8-one
PubChem CID11382353
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(E)-17-(oxan-2-yloxy)heptadec-9-en-11,13-diyn-8-one
SMILESCCCCCCCC(=O)/C=C/C#CC#CCCCOC1CCCCO1
InChIInChI=1S/C22H32O3/c1-2-3-4-8-11-16-21(23)17-12-9-6-5-7-10-14-19-24-22-18-13-15-20-25-22/h12,17,22H,2-4,8,10-11,13-16,18-20H2,1H3/b17-12+
InChIKeyVCMBPQYOENSLEH-SFQUDFHCSA-N
XLogP4.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-15-(oxan-2-yloxy)pentadec-3-en-5-one
CID 13439915
(2Z,4E)-1-(oxan-2-yloxy)tetradeca-2,4-dien-6-one
CID 13939104
(7E,9E)-17-(oxan-2-yloxy)heptadeca-7,9-dien-11,13-diyn-6-one
CID 102465611

Frequently Asked Questions

What is the IUPAC name of (E)-17-(oxan-2-yloxy)heptadec-9-en-11,13-diyn-8-one?
The IUPAC name of (E)-17-(oxan-2-yloxy)heptadec-9-en-11,13-diyn-8-one (CID 11382353) is (E)-17-(oxan-2-yloxy)heptadec-9-en-11,13-diyn-8-one.
What is the SMILES notation for (E)-17-(oxan-2-yloxy)heptadec-9-en-11,13-diyn-8-one?
The canonical SMILES for (E)-17-(oxan-2-yloxy)heptadec-9-en-11,13-diyn-8-one is CCCCCCCC(=O)/C=C/C#CC#CCCCOC1CCCCO1.
What is the InChIKey of (E)-17-(oxan-2-yloxy)heptadec-9-en-11,13-diyn-8-one?
The InChIKey is VCMBPQYOENSLEH-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H32O3/c1-2-3-4-8-11-16-21(23)17-12-9-6-5-7-10-14-19-24-22-18-13-15-20-25-22/h12,17,22H,2-4,8,10-11,13-16,18-20H2,1H3/b17-12+.
What are the key properties of (E)-17-(oxan-2-yloxy)heptadec-9-en-11,13-diyn-8-one?
(E)-17-(oxan-2-yloxy)heptadec-9-en-11,13-diyn-8-one has a molecular weight of 344.50 g/mol, XLogP of 4.80, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-17-(oxan-2-yloxy)heptadec-9-en-11,13-diyn-8-one is sourced from PubChem (CID 11382353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).