(Z)-3-tert-butyl-5,6,6-trimethylhept-2-en-4-one

C14H26O — CID 123927287

IUPAC(Z)-3-tert-butyl-5,6,6-trimethylhept-2-en-4-one
SMILESC/C=C(\C(=O)C(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H26O/c1-9-11(14(6,7)8)12(15)10(2)13(3,4)5/h9-10H,1-8H3/b11-9+
InChIKeyAQZGHBPSBVICKY-PKNBQFBNSA-N
MW210.36 g/mol
LogP4.23
Rot. Bonds2

About (Z)-3-tert-butyl-5,6,6-trimethylhept-2-en-4-one

(Z)-3-tert-butyl-5,6,6-trimethylhept-2-en-4-one (PubChem CID 123927287) has the molecular formula C14H26O and a molecular weight of 210.36 g/mol. Its IUPAC name is (Z)-3-tert-butyl-5,6,6-trimethylhept-2-en-4-one.

Molecular Properties

Compound Name(Z)-3-tert-butyl-5,6,6-trimethylhept-2-en-4-one
PubChem CID123927287
Molecular FormulaC14H26O
Molecular Weight210.36 g/mol
Exact Mass210.20
IUPAC Name(Z)-3-tert-butyl-5,6,6-trimethylhept-2-en-4-one
SMILESC/C=C(\C(=O)C(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H26O/c1-9-11(14(6,7)8)12(15)10(2)13(3,4)5/h9-10H,1-8H3/b11-9+
InChIKeyAQZGHBPSBVICKY-PKNBQFBNSA-N
XLogP4.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 54.23
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

(4S)-4,5,5-trimethylhexane-2,3-dione
CID 13299605
2-tert-butylbut-2-enoic acid
CID 54472198
2,2,4,5,5-pentamethylhexan-3-one;2,2,5,5-tetramethylhexane-3,4-dione
CID 161494050
(E,5R)-5,6,6-trimethylhept-2-en-4-one
CID 134921683
2-methylpropyl 2-tert-butylbut-2-enoate
CID 174703085
(Z)-3-tert-butyl-5,6,6-trimethylhept-3-en-2-one
CID 123812244
(2R)-2,3,3-trimethylbutanamide
CID 11579125
(2R)-2,3,3-trimethylbutanamide;(2S)-2,3,3-trimethylbutanamide
CID 143175420
2,3,3-trimethylbutanoate
CID 18945621
4,5,5-trimethyl-3-oxohexanal
CID 151832903
propan-2-yl (2R)-2,3,3-trimethylbutanoate
CID 59132044
(Z)-2-(3,3-dimethylbutan-2-yl)-3-hydroxy-4,4-dimethylpent-2-enamide
CID 59432218

Frequently Asked Questions

What is the IUPAC name of (Z)-3-tert-butyl-5,6,6-trimethylhept-2-en-4-one?
The IUPAC name of (Z)-3-tert-butyl-5,6,6-trimethylhept-2-en-4-one (CID 123927287) is (Z)-3-tert-butyl-5,6,6-trimethylhept-2-en-4-one.
What is the SMILES notation for (Z)-3-tert-butyl-5,6,6-trimethylhept-2-en-4-one?
The canonical SMILES for (Z)-3-tert-butyl-5,6,6-trimethylhept-2-en-4-one is C/C=C(\C(=O)C(C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (Z)-3-tert-butyl-5,6,6-trimethylhept-2-en-4-one?
The InChIKey is AQZGHBPSBVICKY-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H26O/c1-9-11(14(6,7)8)12(15)10(2)13(3,4)5/h9-10H,1-8H3/b11-9+.
What are the key properties of (Z)-3-tert-butyl-5,6,6-trimethylhept-2-en-4-one?
(Z)-3-tert-butyl-5,6,6-trimethylhept-2-en-4-one has a molecular weight of 210.36 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-tert-butyl-5,6,6-trimethylhept-2-en-4-one is sourced from PubChem (CID 123927287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).