methanol;2-methoxy-2-methylpropane;4-(11-oxoundecoxy)benzaldehyde

C24H42O5 — CID 178135868

IUPACmethanol;2-methoxy-2-methylpropane;4-(11-oxoundecoxy)benzaldehyde
SMILESCO.COC(C)(C)C.O=CCCCCCCCCCCOc1ccc(C=O)cc1
InChIInChI=1S/C18H26O3.C5H12O.CH4O/c19-14-8-6-4-2-1-3-5-7-9-15-21-18-12-10-17(16-20)11-13-18;1-5(2,3)6-4;1-2/h10-14,16H,1-9,15H2;1-4H3;2H,1H3
InChIKeyMWLYOFGDIKTPPV-UHFFFAOYSA-N
MW410.60 g/mol
LogP5.63
Rot. Bonds13

About methanol;2-methoxy-2-methylpropane;4-(11-oxoundecoxy)benzaldehyde

methanol;2-methoxy-2-methylpropane;4-(11-oxoundecoxy)benzaldehyde (PubChem CID 178135868) has the molecular formula C24H42O5 and a molecular weight of 410.60 g/mol. Its IUPAC name is methanol;2-methoxy-2-methylpropane;4-(11-oxoundecoxy)benzaldehyde.

Molecular Properties

Compound Namemethanol;2-methoxy-2-methylpropane;4-(11-oxoundecoxy)benzaldehyde
PubChem CID178135868
Molecular FormulaC24H42O5
Molecular Weight410.60 g/mol
Exact Mass410.30
IUPAC Namemethanol;2-methoxy-2-methylpropane;4-(11-oxoundecoxy)benzaldehyde
SMILESCO.COC(C)(C)C.O=CCCCCCCCCCCOc1ccc(C=O)cc1
InChIInChI=1S/C18H26O3.C5H12O.CH4O/c19-14-8-6-4-2-1-3-5-7-9-15-21-18-12-10-17(16-20)11-13-18;1-5(2,3)6-4;1-2/h10-14,16H,1-9,15H2;1-4H3;2H,1H3
InChIKeyMWLYOFGDIKTPPV-UHFFFAOYSA-N
XLogP5.63
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[5-(4-formylphenoxy)pentoxy]benzaldehyde
CID 6421022
4-[12-(4-formylphenoxy)dodecoxy]benzaldehyde
CID 19038503
4-(16-hydroxyhexadecoxy)benzaldehyde
CID 22987553
4-(6-hydroxyhexoxy)benzaldehyde
CID 15051082
4-icosoxybenzaldehyde
CID 23127488
4-(16-oxohexadecoxy)benzoic acid
CID 87286293
ethanol;4-octadecoxybenzaldehyde
CID 158692714
6-(4-formylphenoxy)hexyl formate
CID 144750186
4-[6-(4-bromophenoxy)hexoxy]benzaldehyde
CID 155015621
4-(10-bromodecoxy)benzaldehyde
CID 71345265
methyl 5-(4-formylphenoxy)-2,2-dimethylpentanoate
CID 15599127
6-(4-formylphenoxy)hexyl prop-2-enoate;methanol
CID 145059918

Frequently Asked Questions

What is the IUPAC name of methanol;2-methoxy-2-methylpropane;4-(11-oxoundecoxy)benzaldehyde?
The IUPAC name of methanol;2-methoxy-2-methylpropane;4-(11-oxoundecoxy)benzaldehyde (CID 178135868) is methanol;2-methoxy-2-methylpropane;4-(11-oxoundecoxy)benzaldehyde.
What is the SMILES notation for methanol;2-methoxy-2-methylpropane;4-(11-oxoundecoxy)benzaldehyde?
The canonical SMILES for methanol;2-methoxy-2-methylpropane;4-(11-oxoundecoxy)benzaldehyde is CO.COC(C)(C)C.O=CCCCCCCCCCCOc1ccc(C=O)cc1.
What is the InChIKey of methanol;2-methoxy-2-methylpropane;4-(11-oxoundecoxy)benzaldehyde?
The InChIKey is MWLYOFGDIKTPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3.C5H12O.CH4O/c19-14-8-6-4-2-1-3-5-7-9-15-21-18-12-10-17(16-20)11-13-18;1-5(2,3)6-4;1-2/h10-14,16H,1-9,15H2;1-4H3;2H,1H3.
What are the key properties of methanol;2-methoxy-2-methylpropane;4-(11-oxoundecoxy)benzaldehyde?
methanol;2-methoxy-2-methylpropane;4-(11-oxoundecoxy)benzaldehyde has a molecular weight of 410.60 g/mol, XLogP of 5.63, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;2-methoxy-2-methylpropane;4-(11-oxoundecoxy)benzaldehyde is sourced from PubChem (CID 178135868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).