12-methoxy-7,7-dimethylpentadecanal

C18H36O2 — CID 89328710

IUPAC12-methoxy-7,7-dimethylpentadecanal
SMILESCCCC(CCCCC(C)(C)CCCCCC=O)OC
InChIInChI=1S/C18H36O2/c1-5-12-17(20-4)13-8-10-15-18(2,3)14-9-6-7-11-16-19/h16-17H,5-15H2,1-4H3
InChIKeyTYIBAOYZUCIKNC-UHFFFAOYSA-N
MW284.48 g/mol
LogP5.54
Rot. Bonds14

About 12-methoxy-7,7-dimethylpentadecanal

12-methoxy-7,7-dimethylpentadecanal (PubChem CID 89328710) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is 12-methoxy-7,7-dimethylpentadecanal.

Molecular Properties

Compound Name12-methoxy-7,7-dimethylpentadecanal
PubChem CID89328710
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Name12-methoxy-7,7-dimethylpentadecanal
SMILESCCCC(CCCCC(C)(C)CCCCCC=O)OC
InChIInChI=1S/C18H36O2/c1-5-12-17(20-4)13-8-10-15-18(2,3)14-9-6-7-11-16-19/h16-17H,5-15H2,1-4H3
InChIKeyTYIBAOYZUCIKNC-UHFFFAOYSA-N
XLogP5.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 55.54
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

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7,7,9,9-Tetramethyl-17-oxabicyclo[14.1.0]heptadecan-8-one
CID 385896
7-Hydroxy-2,2,12,12-tetramethyltridecanal
CID 59514850
1-Methoxy-2,2-dimethyltridecan-6-one
CID 87392434
3-Ethyl-3-methyl-2-oxoheptadecanal
CID 87597101
7-Methoxy-2-methyloctanal
CID 141420797
2,2,6,6-Tetramethylheptan-4-yl octadecanoate
CID 134886777
3-Methoxy-5,7,7-trimethyloctanal
CID 221562
Hexadecan-7-yl 2-hexyl-2-octyldecanoate
CID 18323504
Hexadecan-7-yl 7,7-dimethyloctanoate
CID 18374177

Frequently Asked Questions

What is the IUPAC name of 12-methoxy-7,7-dimethylpentadecanal?
The IUPAC name of 12-methoxy-7,7-dimethylpentadecanal (CID 89328710) is 12-methoxy-7,7-dimethylpentadecanal.
What is the SMILES notation for 12-methoxy-7,7-dimethylpentadecanal?
The canonical SMILES for 12-methoxy-7,7-dimethylpentadecanal is CCCC(CCCCC(C)(C)CCCCCC=O)OC.
What is the InChIKey of 12-methoxy-7,7-dimethylpentadecanal?
The InChIKey is TYIBAOYZUCIKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-5-12-17(20-4)13-8-10-15-18(2,3)14-9-6-7-11-16-19/h16-17H,5-15H2,1-4H3.
What are the key properties of 12-methoxy-7,7-dimethylpentadecanal?
12-methoxy-7,7-dimethylpentadecanal has a molecular weight of 284.48 g/mol, XLogP of 5.54, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methoxy-7,7-dimethylpentadecanal is sourced from PubChem (CID 89328710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).