methane;12-methyltridecanal

C15H32O — CID 175307429

IUPACmethane;12-methyltridecanal
SMILESC.CC(C)CCCCCCCCCCC=O
InChIInChI=1S/C14H28O.CH4/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15;/h13-14H,3-12H2,1-2H3;1H4
InChIKeyZKYFDWDHJRLXDD-UHFFFAOYSA-N
MW228.42 g/mol
LogP5.38
Rot. Bonds11

About methane;12-methyltridecanal

methane;12-methyltridecanal (PubChem CID 175307429) has the molecular formula C15H32O and a molecular weight of 228.42 g/mol. Its IUPAC name is methane;12-methyltridecanal.

Molecular Properties

Compound Namemethane;12-methyltridecanal
PubChem CID175307429
Molecular FormulaC15H32O
Molecular Weight228.42 g/mol
Exact Mass228.25
IUPAC Namemethane;12-methyltridecanal
SMILESC.CC(C)CCCCCCCCCCC=O
InChIInChI=1S/C14H28O.CH4/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15;/h13-14H,3-12H2,1-2H3;1H4
InChIKeyZKYFDWDHJRLXDD-UHFFFAOYSA-N
XLogP5.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500228.42
LogP ≤ 55.38
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'}

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Related Compounds

12-methyltridecanal
CID 146297718
22-methyltricosanal
CID 86049143
18-methylnonadecanal
CID 22123977
alumane;6-methylheptanal
CID 174999973
disodium;hydride;16-methylheptadecanal;propanoic acid
CID 174913733
methane;4-methylpentanal
CID 87157049
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

Frequently Asked Questions

What is the IUPAC name of methane;12-methyltridecanal?
The IUPAC name of methane;12-methyltridecanal (CID 175307429) is methane;12-methyltridecanal.
What is the SMILES notation for methane;12-methyltridecanal?
The canonical SMILES for methane;12-methyltridecanal is C.CC(C)CCCCCCCCCCC=O.
What is the InChIKey of methane;12-methyltridecanal?
The InChIKey is ZKYFDWDHJRLXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O.CH4/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15;/h13-14H,3-12H2,1-2H3;1H4.
What are the key properties of methane;12-methyltridecanal?
methane;12-methyltridecanal has a molecular weight of 228.42 g/mol, XLogP of 5.38, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methane;12-methyltridecanal is sourced from PubChem (CID 175307429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).