2-ethyl-3,3-dimethylpentanal

C9H18O — CID 172617213

IUPAC2-ethyl-3,3-dimethylpentanal
SMILESCCC(C=O)C(C)(C)CC
InChIInChI=1S/C9H18O/c1-5-8(7-10)9(3,4)6-2/h7-8H,5-6H2,1-4H3
InChIKeyZQLMSPLNONYYEI-UHFFFAOYSA-N
MW142.24 g/mol
LogP2.65
Rot. Bonds4

About 2-ethyl-3,3-dimethylpentanal

2-ethyl-3,3-dimethylpentanal (PubChem CID 172617213) has the molecular formula C9H18O and a molecular weight of 142.24 g/mol. Its IUPAC name is 2-ethyl-3,3-dimethylpentanal.

Molecular Properties

Compound Name2-ethyl-3,3-dimethylpentanal
PubChem CID172617213
Molecular FormulaC9H18O
Molecular Weight142.24 g/mol
Exact Mass142.14
IUPAC Name2-ethyl-3,3-dimethylpentanal
SMILESCCC(C=O)C(C)(C)CC
InChIInChI=1S/C9H18O/c1-5-8(7-10)9(3,4)6-2/h7-8H,5-6H2,1-4H3
InChIKeyZQLMSPLNONYYEI-UHFFFAOYSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.24
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylbutan-2-yl)pent-4-enal
CID 87485643
5-formyl-2,4,4-trimethylheptanoic acid
CID 58489206
2-(trichloromethyl)butanal
CID 11019634
(3S)-3-ethyl-2,2-dimethylpent-4-enal
CID 101372299
2-(2-aminopropan-2-yl)-3,4,4-trimethylhexanal
CID 123421258
N-(3,3-dimethyl-1-oxopentan-2-yl)acetamide
CID 142109674
4-ethyl-5,5-dimethylhex-2-ene
CID 91256075
3-ethyl-2-(hydroxymethyl)-5-methoxy-3-methylheptanal
CID 123167680
diethyl 2-hydroxy-2-[(2S)-1-oxobutan-2-yl]propanedioate
CID 101158832
4-ethyl-3,3-dimethylhexanal
CID 174632708
4,4-dimethylhexane-3-thiol
CID 142722688
4,4-dimethyl-2-(trifluoromethyl)pentanal
CID 174539510

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3,3-dimethylpentanal?
The IUPAC name of 2-ethyl-3,3-dimethylpentanal (CID 172617213) is 2-ethyl-3,3-dimethylpentanal.
What is the SMILES notation for 2-ethyl-3,3-dimethylpentanal?
The canonical SMILES for 2-ethyl-3,3-dimethylpentanal is CCC(C=O)C(C)(C)CC.
What is the InChIKey of 2-ethyl-3,3-dimethylpentanal?
The InChIKey is ZQLMSPLNONYYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O/c1-5-8(7-10)9(3,4)6-2/h7-8H,5-6H2,1-4H3.
What are the key properties of 2-ethyl-3,3-dimethylpentanal?
2-ethyl-3,3-dimethylpentanal has a molecular weight of 142.24 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3,3-dimethylpentanal is sourced from PubChem (CID 172617213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).