(Z)-12,12-dimethoxytridec-5-enal

C15H28O3 — CID 143159039

IUPAC(Z)-12,12-dimethoxytridec-5-enal
SMILESCOC(C)(CCCCC/C=C\CCCC=O)OC
InChIInChI=1S/C15H28O3/c1-15(17-2,18-3)13-11-9-7-5-4-6-8-10-12-14-16/h4,6,14H,5,7-13H2,1-3H3/b6-4-
InChIKeyLCUSFXUNSCESQG-XQRVVYSFSA-N
MW256.39 g/mol
LogP3.87
Rot. Bonds12

About (Z)-12,12-dimethoxytridec-5-enal

(Z)-12,12-dimethoxytridec-5-enal (PubChem CID 143159039) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is (Z)-12,12-dimethoxytridec-5-enal.

Molecular Properties

Compound Name(Z)-12,12-dimethoxytridec-5-enal
PubChem CID143159039
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name(Z)-12,12-dimethoxytridec-5-enal
SMILESCOC(C)(CCCCC/C=C\CCCC=O)OC
InChIInChI=1S/C15H28O3/c1-15(17-2,18-3)13-11-9-7-5-4-6-8-10-12-14-16/h4,6,14H,5,7-13H2,1-3H3/b6-4-
InChIKeyLCUSFXUNSCESQG-XQRVVYSFSA-N
XLogP3.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-12,12-dimethoxytridec-5-enal?
The IUPAC name of (Z)-12,12-dimethoxytridec-5-enal (CID 143159039) is (Z)-12,12-dimethoxytridec-5-enal.
What is the SMILES notation for (Z)-12,12-dimethoxytridec-5-enal?
The canonical SMILES for (Z)-12,12-dimethoxytridec-5-enal is COC(C)(CCCCC/C=C\CCCC=O)OC.
What is the InChIKey of (Z)-12,12-dimethoxytridec-5-enal?
The InChIKey is LCUSFXUNSCESQG-XQRVVYSFSA-N. The full InChI is InChI=1S/C15H28O3/c1-15(17-2,18-3)13-11-9-7-5-4-6-8-10-12-14-16/h4,6,14H,5,7-13H2,1-3H3/b6-4-.
What are the key properties of (Z)-12,12-dimethoxytridec-5-enal?
(Z)-12,12-dimethoxytridec-5-enal has a molecular weight of 256.39 g/mol, XLogP of 3.87, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-12,12-dimethoxytridec-5-enal is sourced from PubChem (CID 143159039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).