(E)-1-(4-methoxycyclohexa-1,3-dien-1-yl)-2-methylbut-2-en-1-one

C12H16O2 — CID 126607847

IUPAC(E)-1-(4-methoxycyclohexa-1,3-dien-1-yl)-2-methylbut-2-en-1-one
SMILESC/C=C(\C)C(=O)C1=CC=C(OC)CC1
InChIInChI=1S/C12H16O2/c1-4-9(2)12(13)10-5-7-11(14-3)8-6-10/h4-5,7H,6,8H2,1-3H3/b9-4+
InChIKeyGINRKZPRQAKHQV-RUDMXATFSA-N
MW192.26 g/mol
LogP2.77
Rot. Bonds3

About (E)-1-(4-methoxycyclohexa-1,3-dien-1-yl)-2-methylbut-2-en-1-one

(E)-1-(4-methoxycyclohexa-1,3-dien-1-yl)-2-methylbut-2-en-1-one (PubChem CID 126607847) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (E)-1-(4-methoxycyclohexa-1,3-dien-1-yl)-2-methylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methoxycyclohexa-1,3-dien-1-yl)-2-methylbut-2-en-1-one
PubChem CID126607847
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(E)-1-(4-methoxycyclohexa-1,3-dien-1-yl)-2-methylbut-2-en-1-one
SMILESC/C=C(\C)C(=O)C1=CC=C(OC)CC1
InChIInChI=1S/C12H16O2/c1-4-9(2)12(13)10-5-7-11(14-3)8-6-10/h4-5,7H,6,8H2,1-3H3/b9-4+
InChIKeyGINRKZPRQAKHQV-RUDMXATFSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methoxycyclohexa-1,3-dien-1-yl)-2-methylbut-2-en-1-one?
The IUPAC name of (E)-1-(4-methoxycyclohexa-1,3-dien-1-yl)-2-methylbut-2-en-1-one (CID 126607847) is (E)-1-(4-methoxycyclohexa-1,3-dien-1-yl)-2-methylbut-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methoxycyclohexa-1,3-dien-1-yl)-2-methylbut-2-en-1-one?
The canonical SMILES for (E)-1-(4-methoxycyclohexa-1,3-dien-1-yl)-2-methylbut-2-en-1-one is C/C=C(\C)C(=O)C1=CC=C(OC)CC1.
What is the InChIKey of (E)-1-(4-methoxycyclohexa-1,3-dien-1-yl)-2-methylbut-2-en-1-one?
The InChIKey is GINRKZPRQAKHQV-RUDMXATFSA-N. The full InChI is InChI=1S/C12H16O2/c1-4-9(2)12(13)10-5-7-11(14-3)8-6-10/h4-5,7H,6,8H2,1-3H3/b9-4+.
What are the key properties of (E)-1-(4-methoxycyclohexa-1,3-dien-1-yl)-2-methylbut-2-en-1-one?
(E)-1-(4-methoxycyclohexa-1,3-dien-1-yl)-2-methylbut-2-en-1-one has a molecular weight of 192.26 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methoxycyclohexa-1,3-dien-1-yl)-2-methylbut-2-en-1-one is sourced from PubChem (CID 126607847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).