(E)-6-hydroxy-2,2,5-trimethylhept-4-enal

C10H18O2 — CID 14565128

IUPAC(E)-6-hydroxy-2,2,5-trimethylhept-4-enal
SMILESC/C(=C\CC(C)(C)C=O)C(C)O
InChIInChI=1S/C10H18O2/c1-8(9(2)12)5-6-10(3,4)7-11/h5,7,9,12H,6H2,1-4H3/b8-5+
InChIKeyNFARISPBJORVSI-VMPITWQZSA-N
MW170.25 g/mol
LogP1.93
Rot. Bonds4

About (E)-6-hydroxy-2,2,5-trimethylhept-4-enal

(E)-6-hydroxy-2,2,5-trimethylhept-4-enal (PubChem CID 14565128) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (E)-6-hydroxy-2,2,5-trimethylhept-4-enal.

Molecular Properties

Compound Name(E)-6-hydroxy-2,2,5-trimethylhept-4-enal
PubChem CID14565128
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(E)-6-hydroxy-2,2,5-trimethylhept-4-enal
SMILESC/C(=C\CC(C)(C)C=O)C(C)O
InChIInChI=1S/C10H18O2/c1-8(9(2)12)5-6-10(3,4)7-11/h5,7,9,12H,6H2,1-4H3/b8-5+
InChIKeyNFARISPBJORVSI-VMPITWQZSA-N
XLogP1.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3Z)-3,7-dimethylocta-3,6-dien-2-ol
CID 90477861
2-butan-2-yl-2,5-dimethylhex-4-enal
CID 134976024
2,2-dimethylpropane-1,1-diol;3-hydroxy-2,2-dimethylpropanal
CID 162717045
5-hydroxy-2,2,4-trimethylpentanal
CID 91088548
(3E)-3-methylocta-3,7-dien-2-ol
CID 20501690
6,10-dihydroxy-2,2,14,14-tetramethylpentadecanedial
CID 59659598
N-(2,2-dimethyl-3-oxopropyl)-N-methylacetamide
CID 15555425
3-hydroxy-4-methoxy-3-methylpentanal
CID 114795398
2,2,4,4,6,8-hexamethyl-5-oxononanedial
CID 138722836
ethanol;3-hydroxy-2,2-dimethylpropanal
CID 175112473
2,2-dimethylpentanedial
CID 15009267
methanamine;molecular hydrogen;2,2,4-trimethylpentanal
CID 177024221

Frequently Asked Questions

What is the IUPAC name of (E)-6-hydroxy-2,2,5-trimethylhept-4-enal?
The IUPAC name of (E)-6-hydroxy-2,2,5-trimethylhept-4-enal (CID 14565128) is (E)-6-hydroxy-2,2,5-trimethylhept-4-enal.
What is the SMILES notation for (E)-6-hydroxy-2,2,5-trimethylhept-4-enal?
The canonical SMILES for (E)-6-hydroxy-2,2,5-trimethylhept-4-enal is C/C(=C\CC(C)(C)C=O)C(C)O.
What is the InChIKey of (E)-6-hydroxy-2,2,5-trimethylhept-4-enal?
The InChIKey is NFARISPBJORVSI-VMPITWQZSA-N. The full InChI is InChI=1S/C10H18O2/c1-8(9(2)12)5-6-10(3,4)7-11/h5,7,9,12H,6H2,1-4H3/b8-5+.
What are the key properties of (E)-6-hydroxy-2,2,5-trimethylhept-4-enal?
(E)-6-hydroxy-2,2,5-trimethylhept-4-enal has a molecular weight of 170.25 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-hydroxy-2,2,5-trimethylhept-4-enal is sourced from PubChem (CID 14565128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).