5-methyl-2-propan-2-ylhexanal

C10H20O — CID 3017702

IUPAC5-methyl-2-propan-2-ylhexanal
SMILESCC(C)CCC(C=O)C(C)C
InChIInChI=1S/C10H20O/c1-8(2)5-6-10(7-11)9(3)4/h7-10H,5-6H2,1-4H3
InChIKeySTZPMOIAPWTLNJ-UHFFFAOYSA-N
MW156.27 g/mol
LogP2.89
Rot. Bonds5

About 5-methyl-2-propan-2-ylhexanal

5-methyl-2-propan-2-ylhexanal (PubChem CID 3017702) has the molecular formula C10H20O and a molecular weight of 156.27 g/mol. Its IUPAC name is 5-methyl-2-propan-2-ylhexanal.

Molecular Properties

Compound Name5-methyl-2-propan-2-ylhexanal
PubChem CID3017702
Molecular FormulaC10H20O
Molecular Weight156.27 g/mol
Exact Mass156.15
IUPAC Name5-methyl-2-propan-2-ylhexanal
SMILESCC(C)CCC(C=O)C(C)C
InChIInChI=1S/C10H20O/c1-8(2)5-6-10(7-11)9(3)4/h7-10H,5-6H2,1-4H3
InChIKeySTZPMOIAPWTLNJ-UHFFFAOYSA-N
XLogP2.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.27
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-propan-2-ylhexanal?
The IUPAC name of 5-methyl-2-propan-2-ylhexanal (CID 3017702) is 5-methyl-2-propan-2-ylhexanal.
What is the SMILES notation for 5-methyl-2-propan-2-ylhexanal?
The canonical SMILES for 5-methyl-2-propan-2-ylhexanal is CC(C)CCC(C=O)C(C)C.
What is the InChIKey of 5-methyl-2-propan-2-ylhexanal?
The InChIKey is STZPMOIAPWTLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O/c1-8(2)5-6-10(7-11)9(3)4/h7-10H,5-6H2,1-4H3.
What are the key properties of 5-methyl-2-propan-2-ylhexanal?
5-methyl-2-propan-2-ylhexanal has a molecular weight of 156.27 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-propan-2-ylhexanal is sourced from PubChem (CID 3017702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).