(E)-3-tert-butylhept-3-en-2-one

C11H20O — CID 121216608

IUPAC(E)-3-tert-butylhept-3-en-2-one
SMILESCCC/C=C(/C(C)=O)C(C)(C)C
InChIInChI=1S/C11H20O/c1-6-7-8-10(9(2)12)11(3,4)5/h8H,6-7H2,1-5H3/b10-8-
InChIKeyVURSDZGOMRZUMX-NTMALXAHSA-N
MW168.28 g/mol
LogP3.35
Rot. Bonds3

About (E)-3-tert-butylhept-3-en-2-one

(E)-3-tert-butylhept-3-en-2-one (PubChem CID 121216608) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is (E)-3-tert-butylhept-3-en-2-one.

Molecular Properties

Compound Name(E)-3-tert-butylhept-3-en-2-one
PubChem CID121216608
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name(E)-3-tert-butylhept-3-en-2-one
SMILESCCC/C=C(/C(C)=O)C(C)(C)C
InChIInChI=1S/C11H20O/c1-6-7-8-10(9(2)12)11(3,4)5/h8H,6-7H2,1-5H3/b10-8-
InChIKeyVURSDZGOMRZUMX-NTMALXAHSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 53.35
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

(3Z)-3-butylidene-4-hydroxy-4-methylnon-5-yn-2-one
CID 15851983
2,2,3-trimethylhept-3-ene
CID 73411222
(E)-3-iodohept-3-en-2-one
CID 101368269
3-propylhept-3-en-2-one
CID 537652
2,3-dimethylhept-3-en-2-ol
CID 175454494
3-ethyl-2,2-dimethylhept-3-ene
CID 54053277
2-methylhex-2-enoic acid;tetrahydrofluoride
CID 174467468
(E)-4-tert-butyloct-4-ene
CID 140632550
(E)-1-cyclohexyl-2-methylhex-2-en-1-one
CID 10878042
(2E)-2-tert-butylhepta-2,6-dienoic acid
CID 87141067
(E)-2,2,4-trimethylnon-4-en-3-one
CID 24828917
methyl (E)-2-acetylhex-2-enoate
CID 12838651

Frequently Asked Questions

What is the IUPAC name of (E)-3-tert-butylhept-3-en-2-one?
The IUPAC name of (E)-3-tert-butylhept-3-en-2-one (CID 121216608) is (E)-3-tert-butylhept-3-en-2-one.
What is the SMILES notation for (E)-3-tert-butylhept-3-en-2-one?
The canonical SMILES for (E)-3-tert-butylhept-3-en-2-one is CCC/C=C(/C(C)=O)C(C)(C)C.
What is the InChIKey of (E)-3-tert-butylhept-3-en-2-one?
The InChIKey is VURSDZGOMRZUMX-NTMALXAHSA-N. The full InChI is InChI=1S/C11H20O/c1-6-7-8-10(9(2)12)11(3,4)5/h8H,6-7H2,1-5H3/b10-8-.
What are the key properties of (E)-3-tert-butylhept-3-en-2-one?
(E)-3-tert-butylhept-3-en-2-one has a molecular weight of 168.28 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-tert-butylhept-3-en-2-one is sourced from PubChem (CID 121216608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).