2,5,7,7-tetramethyloctanal

C12H24O — CID 19981043

IUPAC2,5,7,7-tetramethyloctanal
SMILESCC(C=O)CCC(C)CC(C)(C)C
InChIInChI=1S/C12H24O/c1-10(8-12(3,4)5)6-7-11(2)9-13/h9-11H,6-8H2,1-5H3
InChIKeyHZAYXCABCQOHLC-UHFFFAOYSA-N
MW184.32 g/mol
LogP3.67
Rot. Bonds5

About 2,5,7,7-tetramethyloctanal

2,5,7,7-tetramethyloctanal (PubChem CID 19981043) has the molecular formula C12H24O and a molecular weight of 184.32 g/mol. Its IUPAC name is 2,5,7,7-tetramethyloctanal.

Molecular Properties

Compound Name2,5,7,7-tetramethyloctanal
PubChem CID19981043
Molecular FormulaC12H24O
Molecular Weight184.32 g/mol
Exact Mass184.18
IUPAC Name2,5,7,7-tetramethyloctanal
SMILESCC(C=O)CCC(C)CC(C)(C)C
InChIInChI=1S/C12H24O/c1-10(8-12(3,4)5)6-7-11(2)9-13/h9-11H,6-8H2,1-5H3
InChIKeyHZAYXCABCQOHLC-UHFFFAOYSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.32
LogP ≤ 53.67
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 2,5,7,7-tetramethyloctanal?
The IUPAC name of 2,5,7,7-tetramethyloctanal (CID 19981043) is 2,5,7,7-tetramethyloctanal.
What is the SMILES notation for 2,5,7,7-tetramethyloctanal?
The canonical SMILES for 2,5,7,7-tetramethyloctanal is CC(C=O)CCC(C)CC(C)(C)C.
What is the InChIKey of 2,5,7,7-tetramethyloctanal?
The InChIKey is HZAYXCABCQOHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O/c1-10(8-12(3,4)5)6-7-11(2)9-13/h9-11H,6-8H2,1-5H3.
What are the key properties of 2,5,7,7-tetramethyloctanal?
2,5,7,7-tetramethyloctanal has a molecular weight of 184.32 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,7,7-tetramethyloctanal is sourced from PubChem (CID 19981043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).