2,2-dibutylpropanedial

C11H20O2 — CID 15324202

IUPAC2,2-dibutylpropanedial
SMILESCCCCC(C=O)(C=O)CCCC
InChIInChI=1S/C11H20O2/c1-3-5-7-11(9-12,10-13)8-6-4-2/h9-10H,3-8H2,1-2H3
InChIKeyIMBSMSWUQDWCTJ-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.75
Rot. Bonds8

About 2,2-dibutylpropanedial

2,2-dibutylpropanedial (PubChem CID 15324202) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 2,2-dibutylpropanedial.

Molecular Properties

Compound Name2,2-dibutylpropanedial
PubChem CID15324202
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name2,2-dibutylpropanedial
SMILESCCCCC(C=O)(C=O)CCCC
InChIInChI=1S/C11H20O2/c1-3-5-7-11(9-12,10-13)8-6-4-2/h9-10H,3-8H2,1-2H3
InChIKeyIMBSMSWUQDWCTJ-UHFFFAOYSA-N
XLogP2.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

CID 59070082
CID 59070082
2-methyl-2-sulfanylhexanal
CID 88843028
(2R)-2-amino-2-methylhexanal
CID 144823365
2-butyl-2-methoxypropanedial
CID 141040124
2-amino-2-ethylhexanal
CID 89415395
N-(5-formylnonan-5-yl)formamide
CID 173139788
2-butyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]hexanal
CID 138978094
2,2-bis(2-ethoxyethyl)propanedial
CID 173369823
2,2-diaminononadecanal
CID 174639671
2,2-diethylundecanal
CID 152675442
2,2-difluorodecanal
CID 14644932
2-(cyclopropylmethyl)-2-methylhexanal
CID 141352242

Frequently Asked Questions

What is the IUPAC name of 2,2-dibutylpropanedial?
The IUPAC name of 2,2-dibutylpropanedial (CID 15324202) is 2,2-dibutylpropanedial.
What is the SMILES notation for 2,2-dibutylpropanedial?
The canonical SMILES for 2,2-dibutylpropanedial is CCCCC(C=O)(C=O)CCCC.
What is the InChIKey of 2,2-dibutylpropanedial?
The InChIKey is IMBSMSWUQDWCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-3-5-7-11(9-12,10-13)8-6-4-2/h9-10H,3-8H2,1-2H3.
What are the key properties of 2,2-dibutylpropanedial?
2,2-dibutylpropanedial has a molecular weight of 184.28 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibutylpropanedial is sourced from PubChem (CID 15324202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).