2-(1-hydroxyethyl)-3,5,5-trimethylhexanal

C11H22O2 — CID 170153803

IUPAC2-(1-hydroxyethyl)-3,5,5-trimethylhexanal
SMILESCC(O)C(C=O)C(C)CC(C)(C)C
InChIInChI=1S/C11H22O2/c1-8(6-11(3,4)5)10(7-12)9(2)13/h7-10,13H,6H2,1-5H3
InChIKeyCLAPGKVFWLGULU-UHFFFAOYSA-N
MW186.29 g/mol
LogP2.25
Rot. Bonds4

About 2-(1-hydroxyethyl)-3,5,5-trimethylhexanal

2-(1-hydroxyethyl)-3,5,5-trimethylhexanal (PubChem CID 170153803) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is 2-(1-hydroxyethyl)-3,5,5-trimethylhexanal.

Molecular Properties

Compound Name2-(1-hydroxyethyl)-3,5,5-trimethylhexanal
PubChem CID170153803
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name2-(1-hydroxyethyl)-3,5,5-trimethylhexanal
SMILESCC(O)C(C=O)C(C)CC(C)(C)C
InChIInChI=1S/C11H22O2/c1-8(6-11(3,4)5)10(7-12)9(2)13/h7-10,13H,6H2,1-5H3
InChIKeyCLAPGKVFWLGULU-UHFFFAOYSA-N
XLogP2.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(1-hydroxyethyl)-3,5,5-trimethylhexanal?
The IUPAC name of 2-(1-hydroxyethyl)-3,5,5-trimethylhexanal (CID 170153803) is 2-(1-hydroxyethyl)-3,5,5-trimethylhexanal.
What is the SMILES notation for 2-(1-hydroxyethyl)-3,5,5-trimethylhexanal?
The canonical SMILES for 2-(1-hydroxyethyl)-3,5,5-trimethylhexanal is CC(O)C(C=O)C(C)CC(C)(C)C.
What is the InChIKey of 2-(1-hydroxyethyl)-3,5,5-trimethylhexanal?
The InChIKey is CLAPGKVFWLGULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-8(6-11(3,4)5)10(7-12)9(2)13/h7-10,13H,6H2,1-5H3.
What are the key properties of 2-(1-hydroxyethyl)-3,5,5-trimethylhexanal?
2-(1-hydroxyethyl)-3,5,5-trimethylhexanal has a molecular weight of 186.29 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyethyl)-3,5,5-trimethylhexanal is sourced from PubChem (CID 170153803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).