pentadec-4-ynal

C15H26O — CID 15530597

IUPACpentadec-4-ynal
SMILESCCCCCCCCCCC#CCCC=O
InChIInChI=1S/C15H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h15H,2-10,13-14H2,1H3
InChIKeyRVRRJEYBQUYSPP-UHFFFAOYSA-N
MW222.37 g/mol
LogP4.50
Rot. Bonds10

About pentadec-4-ynal

pentadec-4-ynal (PubChem CID 15530597) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is pentadec-4-ynal.

Molecular Properties

Compound Namepentadec-4-ynal
PubChem CID15530597
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Namepentadec-4-ynal
SMILESCCCCCCCCCCC#CCCC=O
InChIInChI=1S/C15H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h15H,2-10,13-14H2,1H3
InChIKeyRVRRJEYBQUYSPP-UHFFFAOYSA-N
XLogP4.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

octadec-6-ynal
CID 87656650
triaconta-14,16-diynal
CID 54246373
tricosa-10,12-diynal
CID 54454154
henicos-8-yne
CID 22224321
(Z)-hexadec-5-en-9-yne;hydrobromide
CID 88713711
pentacos-4-yne
CID 22223888
nonacos-4-yne
CID 22223961
decanal;decane
CID 157361056
carbonic acid;tetradec-7-yne
CID 90353944
tetrakis(rhodium);tridecanal
CID 173078093
hexadeca-3,9-diyne
CID 54568863
hexacos-3-yne
CID 22223851

Frequently Asked Questions

What is the IUPAC name of pentadec-4-ynal?
The IUPAC name of pentadec-4-ynal (CID 15530597) is pentadec-4-ynal.
What is the SMILES notation for pentadec-4-ynal?
The canonical SMILES for pentadec-4-ynal is CCCCCCCCCCC#CCCC=O.
What is the InChIKey of pentadec-4-ynal?
The InChIKey is RVRRJEYBQUYSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h15H,2-10,13-14H2,1H3.
What are the key properties of pentadec-4-ynal?
pentadec-4-ynal has a molecular weight of 222.37 g/mol, XLogP of 4.50, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentadec-4-ynal is sourced from PubChem (CID 15530597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).