(Z)-1-hydroxy-2,7,7-trimethyloct-1-en-3-one

C11H20O2 — CID 23264745

IUPAC(Z)-1-hydroxy-2,7,7-trimethyloct-1-en-3-one
SMILESC/C(=C/O)C(=O)CCCC(C)(C)C
InChIInChI=1S/C11H20O2/c1-9(8-12)10(13)6-5-7-11(2,3)4/h8,12H,5-7H2,1-4H3/b9-8-
InChIKeyPWGJFOHXERNEEL-HJWRWDBZSA-N
MW184.28 g/mol
LogP3.23
Rot. Bonds4

About (Z)-1-hydroxy-2,7,7-trimethyloct-1-en-3-one

(Z)-1-hydroxy-2,7,7-trimethyloct-1-en-3-one (PubChem CID 23264745) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is (Z)-1-hydroxy-2,7,7-trimethyloct-1-en-3-one.

Molecular Properties

Compound Name(Z)-1-hydroxy-2,7,7-trimethyloct-1-en-3-one
PubChem CID23264745
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name(Z)-1-hydroxy-2,7,7-trimethyloct-1-en-3-one
SMILESC/C(=C/O)C(=O)CCCC(C)(C)C
InChIInChI=1S/C11H20O2/c1-9(8-12)10(13)6-5-7-11(2,3)4/h8,12H,5-7H2,1-4H3/b9-8-
InChIKeyPWGJFOHXERNEEL-HJWRWDBZSA-N
XLogP3.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-ethylidene-6,6-dimethylheptanoic acid
CID 163403748
8,8-dimethylnonan-4-one
CID 61481441
15,15-dimethylhexadecan-2-one
CID 19021221
N-ethyl-5,5-dimethylhexanamide
CID 121264886
calcium;6,6-dimethylheptanoate;8,8-dimethylnonanoate
CID 56844065
7,7-dimethyloctanoate
CID 21225528
5,5-dimethylhexanamide;2-methylpropane
CID 161490551
bis(7,7-dimethyloctanoate);manganese(2+)
CID 22315822
tetrakis(7,7-dimethyloctanoate);molybdenum(4+)
CID 161322125
azanium 19,19-dimethylicosanoate
CID 141464670
bromo 6,6-dimethylheptanoate
CID 174457902
CID 173015886
CID 173015886

Frequently Asked Questions

What is the IUPAC name of (Z)-1-hydroxy-2,7,7-trimethyloct-1-en-3-one?
The IUPAC name of (Z)-1-hydroxy-2,7,7-trimethyloct-1-en-3-one (CID 23264745) is (Z)-1-hydroxy-2,7,7-trimethyloct-1-en-3-one.
What is the SMILES notation for (Z)-1-hydroxy-2,7,7-trimethyloct-1-en-3-one?
The canonical SMILES for (Z)-1-hydroxy-2,7,7-trimethyloct-1-en-3-one is C/C(=C/O)C(=O)CCCC(C)(C)C.
What is the InChIKey of (Z)-1-hydroxy-2,7,7-trimethyloct-1-en-3-one?
The InChIKey is PWGJFOHXERNEEL-HJWRWDBZSA-N. The full InChI is InChI=1S/C11H20O2/c1-9(8-12)10(13)6-5-7-11(2,3)4/h8,12H,5-7H2,1-4H3/b9-8-.
What are the key properties of (Z)-1-hydroxy-2,7,7-trimethyloct-1-en-3-one?
(Z)-1-hydroxy-2,7,7-trimethyloct-1-en-3-one has a molecular weight of 184.28 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-hydroxy-2,7,7-trimethyloct-1-en-3-one is sourced from PubChem (CID 23264745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).