(E)-1-(3,5-dimethoxycyclohepta-1,3,6-trien-1-yl)-4,4-dimethylpent-1-en-3-one

C16H22O3 — CID 143209695

IUPAC(E)-1-(3,5-dimethoxycyclohepta-1,3,6-trien-1-yl)-4,4-dimethylpent-1-en-3-one
SMILESCOC1=CC(OC)C=CC(/C=C/C(=O)C(C)(C)C)=C1
InChIInChI=1S/C16H22O3/c1-16(2,3)15(17)9-7-12-6-8-13(18-4)11-14(10-12)19-5/h6-11,13H,1-5H3/b9-7+
InChIKeyURXZLFNUCCJYKN-VQHVLOKHSA-N
MW262.35 g/mol
LogP3.20
Rot. Bonds4

About (E)-1-(3,5-dimethoxycyclohepta-1,3,6-trien-1-yl)-4,4-dimethylpent-1-en-3-one

(E)-1-(3,5-dimethoxycyclohepta-1,3,6-trien-1-yl)-4,4-dimethylpent-1-en-3-one (PubChem CID 143209695) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (E)-1-(3,5-dimethoxycyclohepta-1,3,6-trien-1-yl)-4,4-dimethylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(3,5-dimethoxycyclohepta-1,3,6-trien-1-yl)-4,4-dimethylpent-1-en-3-one
PubChem CID143209695
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(E)-1-(3,5-dimethoxycyclohepta-1,3,6-trien-1-yl)-4,4-dimethylpent-1-en-3-one
SMILESCOC1=CC(OC)C=CC(/C=C/C(=O)C(C)(C)C)=C1
InChIInChI=1S/C16H22O3/c1-16(2,3)15(17)9-7-12-6-8-13(18-4)11-14(10-12)19-5/h6-11,13H,1-5H3/b9-7+
InChIKeyURXZLFNUCCJYKN-VQHVLOKHSA-N
XLogP3.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-(3,5-dimethoxycyclohepta-1,3,6-trien-1-yl)-4,4-dimethylpent-1-en-3-one with MolForge

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Related Compounds

(Z)-6-methyl-6-(3-methyl-2H-pyran-6-yl)hept-3-en-2-one
CID 13173661
(6-Methylidene-3-propan-2-yloxycyclohexa-2,4-dien-1-ylidene)-propan-2-yloxidanium
CID 59625125
(E)-5-methoxy-6,6-dimethylhept-3-en-2-one
CID 87291648
(4Z)-5-methoxy-2,2,6-trimethylhepta-4,6-dien-3-one
CID 89069306
1-(5-Methoxycyclohepta-1,4,6-trien-1-yl)ethanone
CID 89490435
4-Methoxy-6,6-dimethylcyclohexa-2,4-dien-1-one
CID 90887472
Ethyl-(6-methylidene-3-propan-2-yloxycyclohexa-2,4-dien-1-ylidene)oxidanium
CID 91294945
4-Ethoxy-6,6-dimethylcyclohexa-2,4-dien-1-one
CID 91450618
10-Methoxy-5-(3-methoxyprop-1-enyl)-7-methylidenedodeca-4,8,10-trien-6-one
CID 123138084
5-Methoxy-6,6-dimethylhept-3-en-2-one
CID 123754611
4-Ethylidene-1-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)hepta-1,5-dien-3-one
CID 123771435
1-(5-Butan-2-yloxycyclohepta-1,4,6-trien-1-yl)butan-1-one
CID 129295647

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,5-dimethoxycyclohepta-1,3,6-trien-1-yl)-4,4-dimethylpent-1-en-3-one?
The IUPAC name of (E)-1-(3,5-dimethoxycyclohepta-1,3,6-trien-1-yl)-4,4-dimethylpent-1-en-3-one (CID 143209695) is (E)-1-(3,5-dimethoxycyclohepta-1,3,6-trien-1-yl)-4,4-dimethylpent-1-en-3-one.
What is the SMILES notation for (E)-1-(3,5-dimethoxycyclohepta-1,3,6-trien-1-yl)-4,4-dimethylpent-1-en-3-one?
The canonical SMILES for (E)-1-(3,5-dimethoxycyclohepta-1,3,6-trien-1-yl)-4,4-dimethylpent-1-en-3-one is COC1=CC(OC)C=CC(/C=C/C(=O)C(C)(C)C)=C1.
What is the InChIKey of (E)-1-(3,5-dimethoxycyclohepta-1,3,6-trien-1-yl)-4,4-dimethylpent-1-en-3-one?
The InChIKey is URXZLFNUCCJYKN-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H22O3/c1-16(2,3)15(17)9-7-12-6-8-13(18-4)11-14(10-12)19-5/h6-11,13H,1-5H3/b9-7+.
What are the key properties of (E)-1-(3,5-dimethoxycyclohepta-1,3,6-trien-1-yl)-4,4-dimethylpent-1-en-3-one?
(E)-1-(3,5-dimethoxycyclohepta-1,3,6-trien-1-yl)-4,4-dimethylpent-1-en-3-one has a molecular weight of 262.35 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,5-dimethoxycyclohepta-1,3,6-trien-1-yl)-4,4-dimethylpent-1-en-3-one is sourced from PubChem (CID 143209695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).