(E)-5-cyclohexa-1,3-dien-1-yl-3,4-dimethylpent-3-en-2-one

C13H18O — CID 134607418

IUPAC(E)-5-cyclohexa-1,3-dien-1-yl-3,4-dimethylpent-3-en-2-one
SMILESCC(=O)/C(C)=C(\C)CC1=CC=CCC1
InChIInChI=1S/C13H18O/c1-10(11(2)12(3)14)9-13-7-5-4-6-8-13/h4-5,7H,6,8-9H2,1-3H3/b11-10+
InChIKeyQVBALJOHCONKIO-ZHACJKMWSA-N
MW190.29 g/mol
LogP3.58
Rot. Bonds3

About (E)-5-cyclohexa-1,3-dien-1-yl-3,4-dimethylpent-3-en-2-one

(E)-5-cyclohexa-1,3-dien-1-yl-3,4-dimethylpent-3-en-2-one (PubChem CID 134607418) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is (E)-5-cyclohexa-1,3-dien-1-yl-3,4-dimethylpent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-cyclohexa-1,3-dien-1-yl-3,4-dimethylpent-3-en-2-one
PubChem CID134607418
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name(E)-5-cyclohexa-1,3-dien-1-yl-3,4-dimethylpent-3-en-2-one
SMILESCC(=O)/C(C)=C(\C)CC1=CC=CCC1
InChIInChI=1S/C13H18O/c1-10(11(2)12(3)14)9-13-7-5-4-6-8-13/h4-5,7H,6,8-9H2,1-3H3/b11-10+
InChIKeyQVBALJOHCONKIO-ZHACJKMWSA-N
XLogP3.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.58
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

1-amino-3-cyclohexa-1,3-dien-1-ylpropan-2-one
CID 156648608
2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethanone
CID 91517697
1-cyclohexa-1,3-dien-1-ylpropan-2-ol
CID 14937169
ethane;1-[(3Z)-2-methylidenehexa-3,5-dienyl]cyclohexa-1,3-diene
CID 144772189
methyl (E)-5-cyclohexa-1,3-dien-1-ylpent-2-enoate
CID 143932184
1-cyclohexa-1,3-dien-1-ylethanone;N-methylmethanamine
CID 143915057
cyclohexa-1,3-dien-1-ol;ethane;propane
CID 143588772
N-[2-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethyl]acetamide
CID 91483129
2-acetamido-N-(cyclohexa-1,3-dien-1-ylmethyl)-3-methoxypropanamide
CID 123897249
4-cyclohexa-1,3-dien-1-ylsulfanylbutan-2-one
CID 167167872
carbon monoxide;1-cyclohexa-1,3-dien-1-ylethanone;iron
CID 11043549
O-(cyclohexa-1,3-dien-1-ylmethyl)hydroxylamine
CID 142053932

Frequently Asked Questions

What is the IUPAC name of (E)-5-cyclohexa-1,3-dien-1-yl-3,4-dimethylpent-3-en-2-one?
The IUPAC name of (E)-5-cyclohexa-1,3-dien-1-yl-3,4-dimethylpent-3-en-2-one (CID 134607418) is (E)-5-cyclohexa-1,3-dien-1-yl-3,4-dimethylpent-3-en-2-one.
What is the SMILES notation for (E)-5-cyclohexa-1,3-dien-1-yl-3,4-dimethylpent-3-en-2-one?
The canonical SMILES for (E)-5-cyclohexa-1,3-dien-1-yl-3,4-dimethylpent-3-en-2-one is CC(=O)/C(C)=C(\C)CC1=CC=CCC1.
What is the InChIKey of (E)-5-cyclohexa-1,3-dien-1-yl-3,4-dimethylpent-3-en-2-one?
The InChIKey is QVBALJOHCONKIO-ZHACJKMWSA-N. The full InChI is InChI=1S/C13H18O/c1-10(11(2)12(3)14)9-13-7-5-4-6-8-13/h4-5,7H,6,8-9H2,1-3H3/b11-10+.
What are the key properties of (E)-5-cyclohexa-1,3-dien-1-yl-3,4-dimethylpent-3-en-2-one?
(E)-5-cyclohexa-1,3-dien-1-yl-3,4-dimethylpent-3-en-2-one has a molecular weight of 190.29 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-cyclohexa-1,3-dien-1-yl-3,4-dimethylpent-3-en-2-one is sourced from PubChem (CID 134607418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).