pentadec-8-yn-7-one

C15H26O — CID 10846701

IUPACpentadec-8-yn-7-one
SMILESCCCCCCC#CC(=O)CCCCCC
InChIInChI=1S/C15H26O/c1-3-5-7-9-10-12-14-15(16)13-11-8-6-4-2/h3-11,13H2,1-2H3
InChIKeyCYJNMASHZKEWBU-UHFFFAOYSA-N
MW222.37 g/mol
LogP4.50
Rot. Bonds9

About pentadec-8-yn-7-one

pentadec-8-yn-7-one (PubChem CID 10846701) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is pentadec-8-yn-7-one.

Molecular Properties

Compound Namepentadec-8-yn-7-one
PubChem CID10846701
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Namepentadec-8-yn-7-one
SMILESCCCCCCC#CC(=O)CCCCCC
InChIInChI=1S/C15H26O/c1-3-5-7-9-10-12-14-15(16)13-11-8-6-4-2/h3-11,13H2,1-2H3
InChIKeyCYJNMASHZKEWBU-UHFFFAOYSA-N
XLogP4.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tetradec-7-yn-6-one
CID 12537067
methyl 8-oxooctadec-9-ynoate
CID 71332554
undec-6-yn-5-one
CID 11240698
10-oxohexadec-2-ynoic acid
CID 123950800
heptadec-2-ynoic acid
CID 22600366
undec-3-yn-2-one
CID 15626863
ethyl 6-oxododec-7-ynoate
CID 12023271
docosa-7,15-diynoic acid
CID 87546312
dotriacont-13-ynoic acid
CID 16654690
pentacos-6-ynoic acid
CID 71542375
non-4-yn-3-one
CID 10887980
carbonic acid;tetradec-7-yne
CID 90353944

Frequently Asked Questions

What is the IUPAC name of pentadec-8-yn-7-one?
The IUPAC name of pentadec-8-yn-7-one (CID 10846701) is pentadec-8-yn-7-one.
What is the SMILES notation for pentadec-8-yn-7-one?
The canonical SMILES for pentadec-8-yn-7-one is CCCCCCC#CC(=O)CCCCCC.
What is the InChIKey of pentadec-8-yn-7-one?
The InChIKey is CYJNMASHZKEWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O/c1-3-5-7-9-10-12-14-15(16)13-11-8-6-4-2/h3-11,13H2,1-2H3.
What are the key properties of pentadec-8-yn-7-one?
pentadec-8-yn-7-one has a molecular weight of 222.37 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentadec-8-yn-7-one is sourced from PubChem (CID 10846701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).