2,4,4-trimethylpentanal;2,2,4-trimethylpentane

C16H34O — CID 172777004

IUPAC2,4,4-trimethylpentanal;2,2,4-trimethylpentane
SMILESCC(C)CC(C)(C)C.CC(C=O)CC(C)(C)C
InChIInChI=1S/C8H16O.C8H18/c1-7(6-9)5-8(2,3)4;1-7(2)6-8(3,4)5/h6-7H,5H2,1-4H3;7H,6H2,1-5H3
InChIKeyNSVCOVDNMAYWAM-UHFFFAOYSA-N
MW242.45 g/mol
LogP5.34
Rot. Bonds3

About 2,4,4-trimethylpentanal;2,2,4-trimethylpentane

2,4,4-trimethylpentanal;2,2,4-trimethylpentane (PubChem CID 172777004) has the molecular formula C16H34O and a molecular weight of 242.45 g/mol. Its IUPAC name is 2,4,4-trimethylpentanal;2,2,4-trimethylpentane.

Molecular Properties

Compound Name2,4,4-trimethylpentanal;2,2,4-trimethylpentane
PubChem CID172777004
Molecular FormulaC16H34O
Molecular Weight242.45 g/mol
Exact Mass242.26
IUPAC Name2,4,4-trimethylpentanal;2,2,4-trimethylpentane
SMILESCC(C)CC(C)(C)C.CC(C=O)CC(C)(C)C
InChIInChI=1S/C8H16O.C8H18/c1-7(6-9)5-8(2,3)4;1-7(2)6-8(3,4)5/h6-7H,5H2,1-4H3;7H,6H2,1-5H3
InChIKeyNSVCOVDNMAYWAM-UHFFFAOYSA-N
XLogP5.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.45
LogP ≤ 55.34
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

acetic acid;2,2,4-trimethylpentane;hydrate
CID 159555520
N-hydroxyacetamide;2,2,4-trimethylpentane
CID 153344333
4,6,6-trimethylhept-2-ene
CID 91083549
pentacontane;2,2,4-trimethylpentane
CID 174882537
(2R)-2-amino-4,4-dimethylpentanal
CID 90948375
2,4,4,7-tetramethyloct-6-enal
CID 88919833
4-[[2,4-dimethyl-4-(2-methylpropylamino)pentan-2-yl]amino]-2,4-dimethylpentanal
CID 166885394
2-(1-hydroxyethyl)-3,5,5-trimethylhexanal
CID 170153803
4,4-dimethyl-2-(trifluoromethyl)pentanal
CID 174539510
2-methoxy-4,4-dimethylpentanal
CID 58639918
azane;furan-2,5-dione;2,2,4-trimethylpentane
CID 170852244
methanamine;molecular hydrogen;2,2,4-trimethylpentanal
CID 177024221

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethylpentanal;2,2,4-trimethylpentane?
The IUPAC name of 2,4,4-trimethylpentanal;2,2,4-trimethylpentane (CID 172777004) is 2,4,4-trimethylpentanal;2,2,4-trimethylpentane.
What is the SMILES notation for 2,4,4-trimethylpentanal;2,2,4-trimethylpentane?
The canonical SMILES for 2,4,4-trimethylpentanal;2,2,4-trimethylpentane is CC(C)CC(C)(C)C.CC(C=O)CC(C)(C)C.
What is the InChIKey of 2,4,4-trimethylpentanal;2,2,4-trimethylpentane?
The InChIKey is NSVCOVDNMAYWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O.C8H18/c1-7(6-9)5-8(2,3)4;1-7(2)6-8(3,4)5/h6-7H,5H2,1-4H3;7H,6H2,1-5H3.
What are the key properties of 2,4,4-trimethylpentanal;2,2,4-trimethylpentane?
2,4,4-trimethylpentanal;2,2,4-trimethylpentane has a molecular weight of 242.45 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethylpentanal;2,2,4-trimethylpentane is sourced from PubChem (CID 172777004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).