4-prop-1-ynyldeca-2,5,8-triene

C13H18 — CID 123329774

IUPAC4-prop-1-ynyldeca-2,5,8-triene
SMILESCC#CC(C=CC)C=CCC=CC
InChIInChI=1S/C13H18/c1-4-7-8-9-12-13(10-5-2)11-6-3/h4-5,7,9-10,12-13H,8H2,1-3H3
InChIKeyOKXWHIAPQPFOPK-UHFFFAOYSA-N
MW174.29 g/mol
LogP3.72
Rot. Bonds4

About 4-prop-1-ynyldeca-2,5,8-triene

4-prop-1-ynyldeca-2,5,8-triene (PubChem CID 123329774) has the molecular formula C13H18 and a molecular weight of 174.29 g/mol. Its IUPAC name is 4-prop-1-ynyldeca-2,5,8-triene.

Molecular Properties

Compound Name4-prop-1-ynyldeca-2,5,8-triene
PubChem CID123329774
Molecular FormulaC13H18
Molecular Weight174.29 g/mol
Exact Mass174.14
IUPAC Name4-prop-1-ynyldeca-2,5,8-triene
SMILESCC#CC(C=CC)C=CCC=CC
InChIInChI=1S/C13H18/c1-4-7-8-9-12-13(10-5-2)11-6-3/h4-5,7,9-10,12-13H,8H2,1-3H3
InChIKeyOKXWHIAPQPFOPK-UHFFFAOYSA-N
XLogP3.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.29
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

hepta-2,5-diene;rhodium
CID 159015179
ethane;(2Z,5Z)-hepta-2,5-diene
CID 142853970
hexa-1,4-diene
CID 163631115
(4E)-1-chlorohexa-1,4-diene
CID 57257256
hexa-1,4-diene;hydrate
CID 162019515
ethane;methane;(3Z,6Z)-octa-1,3,6-triene
CID 144530940
(3Z,5Z,8E)-deca-1,3,5,8-tetraene
CID 143634043
(3E,5E,8E)-deca-1,3,5,8-tetraene
CID 57189685
(6E,9E,12E)-tetradeca-6,9,12-trienenitrile
CID 101282565
(2E,6Z,10E)-dodeca-2,6,10-triene
CID 12503721
(2E,6E,10E,14E,18E,22E)-tetracosa-2,6,10,14,18,22-hexaene
CID 57417215
hexatriaconta-2,6,10,14,18,22,26,30,34-nonaene
CID 154144745

Frequently Asked Questions

What is the IUPAC name of 4-prop-1-ynyldeca-2,5,8-triene?
The IUPAC name of 4-prop-1-ynyldeca-2,5,8-triene (CID 123329774) is 4-prop-1-ynyldeca-2,5,8-triene.
What is the SMILES notation for 4-prop-1-ynyldeca-2,5,8-triene?
The canonical SMILES for 4-prop-1-ynyldeca-2,5,8-triene is CC#CC(C=CC)C=CCC=CC.
What is the InChIKey of 4-prop-1-ynyldeca-2,5,8-triene?
The InChIKey is OKXWHIAPQPFOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18/c1-4-7-8-9-12-13(10-5-2)11-6-3/h4-5,7,9-10,12-13H,8H2,1-3H3.
What are the key properties of 4-prop-1-ynyldeca-2,5,8-triene?
4-prop-1-ynyldeca-2,5,8-triene has a molecular weight of 174.29 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-1-ynyldeca-2,5,8-triene is sourced from PubChem (CID 123329774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).