2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetaldehyde

C18H36O2 — CID 151299971

IUPAC2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetaldehyde
SMILESCCCCCCCCC(C(C)(C)C)C(C)(C)OCC=O
InChIInChI=1S/C18H36O2/c1-7-8-9-10-11-12-13-16(17(2,3)4)18(5,6)20-15-14-19/h14,16H,7-13,15H2,1-6H3
InChIKeyOCFHZNMTQGMJST-UHFFFAOYSA-N
MW284.48 g/mol
LogP5.39
Rot. Bonds11

About 2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetaldehyde

2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetaldehyde (PubChem CID 151299971) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is 2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetaldehyde.

Molecular Properties

Compound Name2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetaldehyde
PubChem CID151299971
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Name2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetaldehyde
SMILESCCCCCCCCC(C(C)(C)C)C(C)(C)OCC=O
InChIInChI=1S/C18H36O2/c1-7-8-9-10-11-12-13-16(17(2,3)4)18(5,6)20-15-14-19/h14,16H,7-13,15H2,1-6H3
InChIKeyOCFHZNMTQGMJST-UHFFFAOYSA-N
XLogP5.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 55.39
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

2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetic acid
CID 151672667
2-(3-tert-butyl-2-methylundecan-2-yl)oxyethanol
CID 150498499
1-amino-4-(3-tert-butyl-2-methylundecan-2-yl)oxybutan-2-ol
CID 150797805
2-(17-hexadecyltetratriacontan-17-yloxy)acetaldehyde
CID 91049019
4-(3-tert-butyl-2-methylundecan-2-yl)oxypiperidine
CID 152672713
2,2-dimethyl-3-(2-oct-1-yn-3-yloxypropan-2-yl)undecane
CID 152731804
4-tert-butyl-3,3-dimethoxy-2,2-dimethyldodecane
CID 152688982
2-[(3-tert-butyl-2-methylundecan-2-yl)oxymethyl]-3-(4-fluorophenyl)propanoic acid
CID 152520579
9-tert-butylhenicosane
CID 150708915
3-nonyldodecanal
CID 142613821
2-tert-butylheptyl formate
CID 174596162
4-[11-(2,2-dimethylundecan-3-yl)henicosan-11-yloxy]cyclohexan-1-one
CID 150399141

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetaldehyde?
The IUPAC name of 2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetaldehyde (CID 151299971) is 2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetaldehyde.
What is the SMILES notation for 2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetaldehyde?
The canonical SMILES for 2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetaldehyde is CCCCCCCCC(C(C)(C)C)C(C)(C)OCC=O.
What is the InChIKey of 2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetaldehyde?
The InChIKey is OCFHZNMTQGMJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-7-8-9-10-11-12-13-16(17(2,3)4)18(5,6)20-15-14-19/h14,16H,7-13,15H2,1-6H3.
What are the key properties of 2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetaldehyde?
2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetaldehyde has a molecular weight of 284.48 g/mol, XLogP of 5.39, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetaldehyde is sourced from PubChem (CID 151299971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).