(7E,9E)-17-(oxan-2-yloxy)heptadeca-7,9-dien-11,13-diyn-6-one

C22H30O3 — CID 102465611

IUPAC(7E,9E)-17-(oxan-2-yloxy)heptadeca-7,9-dien-11,13-diyn-6-one
SMILESCCCCCC(=O)/C=C/C=C/C#CC#CCCCOC1CCCCO1
InChIInChI=1S/C22H30O3/c1-2-3-11-16-21(23)17-12-9-7-5-4-6-8-10-14-19-24-22-18-13-15-20-25-22/h7,9,12,17,22H,2-3,10-11,13-16,18-20H2,1H3/b9-7+,17-12+
InChIKeyLDEZNHMGDUWFDQ-DGRUYDBLSA-N
MW342.48 g/mol
LogP4.58
Rot. Bonds10

About (7E,9E)-17-(oxan-2-yloxy)heptadeca-7,9-dien-11,13-diyn-6-one

(7E,9E)-17-(oxan-2-yloxy)heptadeca-7,9-dien-11,13-diyn-6-one (PubChem CID 102465611) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is (7E,9E)-17-(oxan-2-yloxy)heptadeca-7,9-dien-11,13-diyn-6-one.

Molecular Properties

Compound Name(7E,9E)-17-(oxan-2-yloxy)heptadeca-7,9-dien-11,13-diyn-6-one
PubChem CID102465611
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name(7E,9E)-17-(oxan-2-yloxy)heptadeca-7,9-dien-11,13-diyn-6-one
SMILESCCCCCC(=O)/C=C/C=C/C#CC#CCCCOC1CCCCO1
InChIInChI=1S/C22H30O3/c1-2-3-11-16-21(23)17-12-9-7-5-4-6-8-10-14-19-24-22-18-13-15-20-25-22/h7,9,12,17,22H,2-3,10-11,13-16,18-20H2,1H3/b9-7+,17-12+
InChIKeyLDEZNHMGDUWFDQ-DGRUYDBLSA-N
XLogP4.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.58
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Launch Full Analysis

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
(E)-17-(oxan-2-yloxy)heptadec-9-en-11,13-diyn-8-one
CID 11382353
9-(Oxan-2-yloxy)non-2-en-4-one
CID 141358753
(6E,8E)-1-(oxan-2-yloxy)deca-6,8-dien-5-one
CID 23643948
(2E,4E)-11-(oxan-2-yloxy)undeca-2,4-dien-6-one
CID 23643949

Frequently Asked Questions

What is the IUPAC name of (7E,9E)-17-(oxan-2-yloxy)heptadeca-7,9-dien-11,13-diyn-6-one?
The IUPAC name of (7E,9E)-17-(oxan-2-yloxy)heptadeca-7,9-dien-11,13-diyn-6-one (CID 102465611) is (7E,9E)-17-(oxan-2-yloxy)heptadeca-7,9-dien-11,13-diyn-6-one.
What is the SMILES notation for (7E,9E)-17-(oxan-2-yloxy)heptadeca-7,9-dien-11,13-diyn-6-one?
The canonical SMILES for (7E,9E)-17-(oxan-2-yloxy)heptadeca-7,9-dien-11,13-diyn-6-one is CCCCCC(=O)/C=C/C=C/C#CC#CCCCOC1CCCCO1.
What is the InChIKey of (7E,9E)-17-(oxan-2-yloxy)heptadeca-7,9-dien-11,13-diyn-6-one?
The InChIKey is LDEZNHMGDUWFDQ-DGRUYDBLSA-N. The full InChI is InChI=1S/C22H30O3/c1-2-3-11-16-21(23)17-12-9-7-5-4-6-8-10-14-19-24-22-18-13-15-20-25-22/h7,9,12,17,22H,2-3,10-11,13-16,18-20H2,1H3/b9-7+,17-12+.
What are the key properties of (7E,9E)-17-(oxan-2-yloxy)heptadeca-7,9-dien-11,13-diyn-6-one?
(7E,9E)-17-(oxan-2-yloxy)heptadeca-7,9-dien-11,13-diyn-6-one has a molecular weight of 342.48 g/mol, XLogP of 4.58, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,9E)-17-(oxan-2-yloxy)heptadeca-7,9-dien-11,13-diyn-6-one is sourced from PubChem (CID 102465611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).