(Z,3R)-3-hydroxy-7,7-dimethyl-8-methyliminooct-5-en-2-one

C11H19NO2 — CID 144530738

IUPAC(Z,3R)-3-hydroxy-7,7-dimethyl-8-methyliminooct-5-en-2-one
SMILESC/N=C/C(C)(C)/C=C\C[C@@H](O)C(C)=O
InChIInChI=1S/C11H19NO2/c1-9(13)10(14)6-5-7-11(2,3)8-12-4/h5,7-8,10,14H,6H2,1-4H3/b7-5-,12-8+/t10-/m1/s1
InChIKeyDKVBFCRZLXLSCV-MJVYYOKHSA-N
MW197.28 g/mol
LogP1.61
Rot. Bonds5

About (Z,3R)-3-hydroxy-7,7-dimethyl-8-methyliminooct-5-en-2-one

(Z,3R)-3-hydroxy-7,7-dimethyl-8-methyliminooct-5-en-2-one (PubChem CID 144530738) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is (Z,3R)-3-hydroxy-7,7-dimethyl-8-methyliminooct-5-en-2-one.

Molecular Properties

Compound Name(Z,3R)-3-hydroxy-7,7-dimethyl-8-methyliminooct-5-en-2-one
PubChem CID144530738
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name(Z,3R)-3-hydroxy-7,7-dimethyl-8-methyliminooct-5-en-2-one
SMILESC/N=C/C(C)(C)/C=C\C[C@@H](O)C(C)=O
InChIInChI=1S/C11H19NO2/c1-9(13)10(14)6-5-7-11(2,3)8-12-4/h5,7-8,10,14H,6H2,1-4H3/b7-5-,12-8+/t10-/m1/s1
InChIKeyDKVBFCRZLXLSCV-MJVYYOKHSA-N
XLogP1.61
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-hydroxybutan-2-one
CID 22025309
(E,5R)-5-hydroxy-2-methyl-6-oxohept-2-enal
CID 102584112
2,6-dimethylhepta-2,5-diene;(3S)-3-hydroxy-6-methylhept-5-en-2-one
CID 160955603
(E,2S)-2-amino-6,6-dimethylhept-4-enoic acid
CID 58150151
4-amino-3-hydroxybutan-2-one;molecular hydrogen
CID 144542885
2,2-dimethyl-3-methyliminopropanamide
CID 123908359
4-bromo-3-hydroxybutan-2-one
CID 87260532
3-hydroxypentan-2-one;zinc
CID 174642767
(Z,3S)-3-hydroxy-6-iodohept-5-en-2-one;(2Z)-2-iodo-6-methylhepta-2,5-diene
CID 160611490
(E)-2,6-diamino-2-methylhept-3-enedioic acid
CID 22297949
3-hydroxyhexan-2-one
CID 15525237
3-(methyliminomethyl)pentane-2,4-dione
CID 7156894

Frequently Asked Questions

What is the IUPAC name of (Z,3R)-3-hydroxy-7,7-dimethyl-8-methyliminooct-5-en-2-one?
The IUPAC name of (Z,3R)-3-hydroxy-7,7-dimethyl-8-methyliminooct-5-en-2-one (CID 144530738) is (Z,3R)-3-hydroxy-7,7-dimethyl-8-methyliminooct-5-en-2-one.
What is the SMILES notation for (Z,3R)-3-hydroxy-7,7-dimethyl-8-methyliminooct-5-en-2-one?
The canonical SMILES for (Z,3R)-3-hydroxy-7,7-dimethyl-8-methyliminooct-5-en-2-one is C/N=C/C(C)(C)/C=C\C[C@@H](O)C(C)=O.
What is the InChIKey of (Z,3R)-3-hydroxy-7,7-dimethyl-8-methyliminooct-5-en-2-one?
The InChIKey is DKVBFCRZLXLSCV-MJVYYOKHSA-N. The full InChI is InChI=1S/C11H19NO2/c1-9(13)10(14)6-5-7-11(2,3)8-12-4/h5,7-8,10,14H,6H2,1-4H3/b7-5-,12-8+/t10-/m1/s1.
What are the key properties of (Z,3R)-3-hydroxy-7,7-dimethyl-8-methyliminooct-5-en-2-one?
(Z,3R)-3-hydroxy-7,7-dimethyl-8-methyliminooct-5-en-2-one has a molecular weight of 197.28 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3R)-3-hydroxy-7,7-dimethyl-8-methyliminooct-5-en-2-one is sourced from PubChem (CID 144530738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).