2-(2-methylprop-2-enyl)octanal

C12H22O — CID 14225297

IUPAC2-(2-methylprop-2-enyl)octanal
SMILESC=C(C)CC(C=O)CCCCCC
InChIInChI=1S/C12H22O/c1-4-5-6-7-8-12(10-13)9-11(2)3/h10,12H,2,4-9H2,1,3H3
InChIKeyHUGVHWULQHMSKZ-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.74
Rot. Bonds8

About 2-(2-methylprop-2-enyl)octanal

2-(2-methylprop-2-enyl)octanal (PubChem CID 14225297) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 2-(2-methylprop-2-enyl)octanal.

Molecular Properties

Compound Name2-(2-methylprop-2-enyl)octanal
PubChem CID14225297
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name2-(2-methylprop-2-enyl)octanal
SMILESC=C(C)CC(C=O)CCCCCC
InChIInChI=1S/C12H22O/c1-4-5-6-7-8-12(10-13)9-11(2)3/h10,12H,2,4-9H2,1,3H3
InChIKeyHUGVHWULQHMSKZ-UHFFFAOYSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enyl)octanal?
The IUPAC name of 2-(2-methylprop-2-enyl)octanal (CID 14225297) is 2-(2-methylprop-2-enyl)octanal.
What is the SMILES notation for 2-(2-methylprop-2-enyl)octanal?
The canonical SMILES for 2-(2-methylprop-2-enyl)octanal is C=C(C)CC(C=O)CCCCCC.
What is the InChIKey of 2-(2-methylprop-2-enyl)octanal?
The InChIKey is HUGVHWULQHMSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-4-5-6-7-8-12(10-13)9-11(2)3/h10,12H,2,4-9H2,1,3H3.
What are the key properties of 2-(2-methylprop-2-enyl)octanal?
2-(2-methylprop-2-enyl)octanal has a molecular weight of 182.31 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enyl)octanal is sourced from PubChem (CID 14225297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).