(Z)-tridec-9-en-12-ynal

C13H20O — CID 6442380

IUPAC(Z)-tridec-9-en-12-ynal
SMILESC#CC/C=C\CCCCCCCC=O
InChIInChI=1S/C13H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h1,4-5,13H,3,6-12H2/b5-4-
InChIKeyYCRCEIMGOVLWFQ-PLNGDYQASA-N
MW192.30 g/mol
LogP3.50
Rot. Bonds9

About (Z)-tridec-9-en-12-ynal

(Z)-tridec-9-en-12-ynal (PubChem CID 6442380) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is (Z)-tridec-9-en-12-ynal.

Molecular Properties

Compound Name(Z)-tridec-9-en-12-ynal
PubChem CID6442380
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name(Z)-tridec-9-en-12-ynal
SMILESC#CC/C=C\CCCCCCCC=O
InChIInChI=1S/C13H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h1,4-5,13H,3,6-12H2/b5-4-
InChIKeyYCRCEIMGOVLWFQ-PLNGDYQASA-N
XLogP3.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.50
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

triaconta-9,17,19-trienedial
CID 54176799
pentadecanedial
CID 22887412
(Z)-tetradec-8-enal
CID 6430188
(E)-heptadec-6-enal
CID 122214705
(E)-octadec-13-enal
CID 5367670
(E)-tetradec-7-enal
CID 5283367
tetracos-11-enal
CID 173212441
(E)-hexacos-17-enal
CID 20847611
(E)-octadec-14-enal
CID 5367669
(Z)-18-hydroxyoctadec-9-enal
CID 173172919
(E)-heptadec-14-enal
CID 5367667
(E)-octacos-19-enal
CID 25245229

Frequently Asked Questions

What is the IUPAC name of (Z)-tridec-9-en-12-ynal?
The IUPAC name of (Z)-tridec-9-en-12-ynal (CID 6442380) is (Z)-tridec-9-en-12-ynal.
What is the SMILES notation for (Z)-tridec-9-en-12-ynal?
The canonical SMILES for (Z)-tridec-9-en-12-ynal is C#CC/C=C\CCCCCCCC=O.
What is the InChIKey of (Z)-tridec-9-en-12-ynal?
The InChIKey is YCRCEIMGOVLWFQ-PLNGDYQASA-N. The full InChI is InChI=1S/C13H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h1,4-5,13H,3,6-12H2/b5-4-.
What are the key properties of (Z)-tridec-9-en-12-ynal?
(Z)-tridec-9-en-12-ynal has a molecular weight of 192.30 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-tridec-9-en-12-ynal is sourced from PubChem (CID 6442380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).