16-methyl-2-propan-2-ylheptadecanal

C21H42O — CID 19810327

IUPAC16-methyl-2-propan-2-ylheptadecanal
SMILESCC(C)CCCCCCCCCCCCCC(C=O)C(C)C
InChIInChI=1S/C21H42O/c1-19(2)16-14-12-10-8-6-5-7-9-11-13-15-17-21(18-22)20(3)4/h18-21H,5-17H2,1-4H3
InChIKeyGQRYQHHVXKDZQZ-UHFFFAOYSA-N
MW310.57 g/mol
LogP7.18
Rot. Bonds16

About 16-methyl-2-propan-2-ylheptadecanal

16-methyl-2-propan-2-ylheptadecanal (PubChem CID 19810327) has the molecular formula C21H42O and a molecular weight of 310.57 g/mol. Its IUPAC name is 16-methyl-2-propan-2-ylheptadecanal.

Molecular Properties

Compound Name16-methyl-2-propan-2-ylheptadecanal
PubChem CID19810327
Molecular FormulaC21H42O
Molecular Weight310.57 g/mol
Exact Mass310.32
IUPAC Name16-methyl-2-propan-2-ylheptadecanal
SMILESCC(C)CCCCCCCCCCCCCC(C=O)C(C)C
InChIInChI=1S/C21H42O/c1-19(2)16-14-12-10-8-6-5-7-9-11-13-15-17-21(18-22)20(3)4/h18-21H,5-17H2,1-4H3
InChIKeyGQRYQHHVXKDZQZ-UHFFFAOYSA-N
XLogP7.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.57
LogP ≤ 57.18
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

2,9-dimethyldecanal
CID 21437669
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
2,22-dimethyltricosane
CID 58100191
12-methyltridecanal
CID 146297718
22-methyltricosanal
CID 86049143
18-methylnonadecanal
CID 22123977
(2S)-2-[(1S)-1-hydroxy-2-methylpropyl]decanal
CID 10799386
2-(1-hydroxy-2-methylpropyl)decanal
CID 15369590
5-hydroxy-2-propan-2-ylhexanal
CID 59012674
methane;12-methyltridecanal
CID 175307429
36-methylheptatriacontan-1-amine
CID 134324173
4-formyl-5-methylhexanoic acid
CID 141229887

Frequently Asked Questions

What is the IUPAC name of 16-methyl-2-propan-2-ylheptadecanal?
The IUPAC name of 16-methyl-2-propan-2-ylheptadecanal (CID 19810327) is 16-methyl-2-propan-2-ylheptadecanal.
What is the SMILES notation for 16-methyl-2-propan-2-ylheptadecanal?
The canonical SMILES for 16-methyl-2-propan-2-ylheptadecanal is CC(C)CCCCCCCCCCCCCC(C=O)C(C)C.
What is the InChIKey of 16-methyl-2-propan-2-ylheptadecanal?
The InChIKey is GQRYQHHVXKDZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O/c1-19(2)16-14-12-10-8-6-5-7-9-11-13-15-17-21(18-22)20(3)4/h18-21H,5-17H2,1-4H3.
What are the key properties of 16-methyl-2-propan-2-ylheptadecanal?
16-methyl-2-propan-2-ylheptadecanal has a molecular weight of 310.57 g/mol, XLogP of 7.18, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methyl-2-propan-2-ylheptadecanal is sourced from PubChem (CID 19810327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).