(E,5R)-5,6,6-trimethylhept-2-en-4-one

C10H18O — CID 134921683

IUPAC(E,5R)-5,6,6-trimethylhept-2-en-4-one
SMILESC/C=C/C(=O)[C@H](C)C(C)(C)C
InChIInChI=1S/C10H18O/c1-6-7-9(11)8(2)10(3,4)5/h6-8H,1-5H3/b7-6+/t8-/m0/s1
InChIKeyRNXPYRKVKAZJIE-CZEYKFRCSA-N
MW154.25 g/mol
LogP2.81
Rot. Bonds2

About (E,5R)-5,6,6-trimethylhept-2-en-4-one

(E,5R)-5,6,6-trimethylhept-2-en-4-one (PubChem CID 134921683) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is (E,5R)-5,6,6-trimethylhept-2-en-4-one.

Molecular Properties

Compound Name(E,5R)-5,6,6-trimethylhept-2-en-4-one
PubChem CID134921683
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Name(E,5R)-5,6,6-trimethylhept-2-en-4-one
SMILESC/C=C/C(=O)[C@H](C)C(C)(C)C
InChIInChI=1S/C10H18O/c1-6-7-9(11)8(2)10(3,4)5/h6-8H,1-5H3/b7-6+/t8-/m0/s1
InChIKeyRNXPYRKVKAZJIE-CZEYKFRCSA-N
XLogP2.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.25
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E,5R)-5-hydroxy-6-methylhept-2-en-4-one
CID 100976633
(2R)-2,3,3-trimethylbutanamide
CID 11579125
(2R)-2,3,3-trimethylbutanamide;(2S)-2,3,3-trimethylbutanamide
CID 143175420
(E)-N-(2,3,3-trimethylbutyl)but-2-enamide
CID 78965876
(Z)-5,5,6-trimethylhept-2-en-4-one
CID 138709409
2-[tert-butyl(dimethyl)silyl]oxyhex-4-en-3-one
CID 173049340
(Z)-3-tert-butyl-5,6,6-trimethylhept-2-en-4-one
CID 123927287
propan-2-yl (2R)-2,3,3-trimethylbutanoate
CID 59132044
2,3,3-trimethylbutanoate
CID 18945621
hepta-2,5-dien-4-one
CID 54179619
(4S)-4,5,5-trimethylhexane-2,3-dione
CID 13299605
4,5,5-trimethyl-3-oxohexanal
CID 151832903

Frequently Asked Questions

What is the IUPAC name of (E,5R)-5,6,6-trimethylhept-2-en-4-one?
The IUPAC name of (E,5R)-5,6,6-trimethylhept-2-en-4-one (CID 134921683) is (E,5R)-5,6,6-trimethylhept-2-en-4-one.
What is the SMILES notation for (E,5R)-5,6,6-trimethylhept-2-en-4-one?
The canonical SMILES for (E,5R)-5,6,6-trimethylhept-2-en-4-one is C/C=C/C(=O)[C@H](C)C(C)(C)C.
What is the InChIKey of (E,5R)-5,6,6-trimethylhept-2-en-4-one?
The InChIKey is RNXPYRKVKAZJIE-CZEYKFRCSA-N. The full InChI is InChI=1S/C10H18O/c1-6-7-9(11)8(2)10(3,4)5/h6-8H,1-5H3/b7-6+/t8-/m0/s1.
What are the key properties of (E,5R)-5,6,6-trimethylhept-2-en-4-one?
(E,5R)-5,6,6-trimethylhept-2-en-4-one has a molecular weight of 154.25 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R)-5,6,6-trimethylhept-2-en-4-one is sourced from PubChem (CID 134921683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).