12-methyltridecanal

C28H56O2 — CID 146297718

IUPAC12-methyltridecanal
SMILESCC(C)CCCCCCCCCCC=O.CC(C)CCCCCCCCCCC=O
InChIInChI=1S/2C14H28O/c2*1-14(2)12-10-8-6-4-3-5-7-9-11-13-15/h2*13-14H,3-12H2,1-2H3
InChIKeyZWCKLHBJZQGDJE-UHFFFAOYSA-N
MW424.75 g/mol
LogP9.48
Rot. Bonds22

About 12-methyltridecanal

12-methyltridecanal (PubChem CID 146297718) has the molecular formula C28H56O2 and a molecular weight of 424.75 g/mol. Its IUPAC name is 12-methyltridecanal.

Molecular Properties

Compound Name12-methyltridecanal
PubChem CID146297718
Molecular FormulaC28H56O2
Molecular Weight424.75 g/mol
Exact Mass424.43
IUPAC Name12-methyltridecanal
SMILESCC(C)CCCCCCCCCCC=O.CC(C)CCCCCCCCCCC=O
InChIInChI=1S/2C14H28O/c2*1-14(2)12-10-8-6-4-3-5-7-9-11-13-15/h2*13-14H,3-12H2,1-2H3
InChIKeyZWCKLHBJZQGDJE-UHFFFAOYSA-N
XLogP9.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.75
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

22-methyltricosanal
CID 86049143
18-methylnonadecanal
CID 22123977
methane;12-methyltridecanal
CID 175307429
alumane;6-methylheptanal
CID 174999973
disodium;hydride;16-methylheptadecanal;propanoic acid
CID 174913733
12-hydroxytridecanal
CID 11961599
(E)-2,15-dimethylhexadec-8-ene
CID 176630932
(Z)-2,15-dimethylhexadec-8-ene
CID 176630952
(E)-13-methyltetradec-2-enal
CID 11333582
2,22-dimethyltricosane
CID 58100191
pentadecanedial
CID 22887412
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647

Frequently Asked Questions

What is the IUPAC name of 12-methyltridecanal?
The IUPAC name of 12-methyltridecanal (CID 146297718) is 12-methyltridecanal.
What is the SMILES notation for 12-methyltridecanal?
The canonical SMILES for 12-methyltridecanal is CC(C)CCCCCCCCCCC=O.CC(C)CCCCCCCCCCC=O.
What is the InChIKey of 12-methyltridecanal?
The InChIKey is ZWCKLHBJZQGDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H28O/c2*1-14(2)12-10-8-6-4-3-5-7-9-11-13-15/h2*13-14H,3-12H2,1-2H3.
What are the key properties of 12-methyltridecanal?
12-methyltridecanal has a molecular weight of 424.75 g/mol, XLogP of 9.48, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyltridecanal is sourced from PubChem (CID 146297718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).