(E)-5-tert-butyl-7-hydroxy-7-methyloct-2-en-4-one

C13H24O2 — CID 143052747

IUPAC(E)-5-tert-butyl-7-hydroxy-7-methyloct-2-en-4-one
SMILESC/C=C/C(=O)C(CC(C)(C)O)C(C)(C)C
InChIInChI=1S/C13H24O2/c1-7-8-11(14)10(12(2,3)4)9-13(5,6)15/h7-8,10,15H,9H2,1-6H3/b8-7+
InChIKeyJGHSYSNBVJCNKL-BQYQJAHWSA-N
MW212.33 g/mol
LogP2.95
Rot. Bonds4

About (E)-5-tert-butyl-7-hydroxy-7-methyloct-2-en-4-one

(E)-5-tert-butyl-7-hydroxy-7-methyloct-2-en-4-one (PubChem CID 143052747) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is (E)-5-tert-butyl-7-hydroxy-7-methyloct-2-en-4-one.

Molecular Properties

Compound Name(E)-5-tert-butyl-7-hydroxy-7-methyloct-2-en-4-one
PubChem CID143052747
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name(E)-5-tert-butyl-7-hydroxy-7-methyloct-2-en-4-one
SMILESC/C=C/C(=O)C(CC(C)(C)O)C(C)(C)C
InChIInChI=1S/C13H24O2/c1-7-8-11(14)10(12(2,3)4)9-13(5,6)15/h7-8,10,15H,9H2,1-6H3/b8-7+
InChIKeyJGHSYSNBVJCNKL-BQYQJAHWSA-N
XLogP2.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Dehydrovomifoliol
CID 688492
4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one
CID 5280662
(S)-(+)-5-(1-Hydroxy-1-methylethyl)-2-methyl-2-cyclohexen-1-one
CID 12736466
(6R)-dehydrovomifoliol
CID 688494
5-(1-Hydroxy-1-methylethyl)-2-methyl-2-cyclohexen-1-one, (S)-
CID 10313290
8-Hydroxycarvotanacetone
CID 143717
4-Hydroxy-3,5,5-trimethyl-4-(3-oxo-1-butenyl)-2-cyclohexen-1-one
CID 440265
(E,5S)-11-hydroxy-5-propan-2-ylundec-6-ene-2,8-dione
CID 139591537
(4S)-4-hydroxy-4,6,6-trimethylcyclohex-2-en-1-one
CID 154496025
(4S)-4-hydroxy-3,5,5-trimethyl-4-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one
CID 162850596
(E,3R)-6-oxo-3-propan-2-ylhept-4-enoic acid
CID 162925594
11-Hydroxy-5-propan-2-ylundec-6-ene-2,8-dione
CID 163099668

Frequently Asked Questions

What is the IUPAC name of (E)-5-tert-butyl-7-hydroxy-7-methyloct-2-en-4-one?
The IUPAC name of (E)-5-tert-butyl-7-hydroxy-7-methyloct-2-en-4-one (CID 143052747) is (E)-5-tert-butyl-7-hydroxy-7-methyloct-2-en-4-one.
What is the SMILES notation for (E)-5-tert-butyl-7-hydroxy-7-methyloct-2-en-4-one?
The canonical SMILES for (E)-5-tert-butyl-7-hydroxy-7-methyloct-2-en-4-one is C/C=C/C(=O)C(CC(C)(C)O)C(C)(C)C.
What is the InChIKey of (E)-5-tert-butyl-7-hydroxy-7-methyloct-2-en-4-one?
The InChIKey is JGHSYSNBVJCNKL-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H24O2/c1-7-8-11(14)10(12(2,3)4)9-13(5,6)15/h7-8,10,15H,9H2,1-6H3/b8-7+.
What are the key properties of (E)-5-tert-butyl-7-hydroxy-7-methyloct-2-en-4-one?
(E)-5-tert-butyl-7-hydroxy-7-methyloct-2-en-4-one has a molecular weight of 212.33 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-tert-butyl-7-hydroxy-7-methyloct-2-en-4-one is sourced from PubChem (CID 143052747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).