1-(4,5-dimethoxy-5-prop-2-enylcyclohexa-1,3-dien-1-yl)ethanone

C13H18O3 — CID 67830546

IUPAC1-(4,5-dimethoxy-5-prop-2-enylcyclohexa-1,3-dien-1-yl)ethanone
SMILESC=CCC1(OC)CC(C(C)=O)=CC=C1OC
InChIInChI=1S/C13H18O3/c1-5-8-13(16-4)9-11(10(2)14)6-7-12(13)15-3/h5-7H,1,8-9H2,2-4H3
InChIKeyGUVOMBDUPRADJR-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.40
Rot. Bonds5

About 1-(4,5-dimethoxy-5-prop-2-enylcyclohexa-1,3-dien-1-yl)ethanone

1-(4,5-dimethoxy-5-prop-2-enylcyclohexa-1,3-dien-1-yl)ethanone (PubChem CID 67830546) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-5-prop-2-enylcyclohexa-1,3-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(4,5-dimethoxy-5-prop-2-enylcyclohexa-1,3-dien-1-yl)ethanone
PubChem CID67830546
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name1-(4,5-dimethoxy-5-prop-2-enylcyclohexa-1,3-dien-1-yl)ethanone
SMILESC=CCC1(OC)CC(C(C)=O)=CC=C1OC
InChIInChI=1S/C13H18O3/c1-5-8-13(16-4)9-11(10(2)14)6-7-12(13)15-3/h5-7H,1,8-9H2,2-4H3
InChIKeyGUVOMBDUPRADJR-UHFFFAOYSA-N
XLogP2.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,7aS)-4-methoxy-1-[(E)-prop-1-enyl]-1,6,7,7a-tetrahydroinden-2-one
CID 134921846
4-Butyl-3,4-dimethoxycyclohex-2-en-1-one
CID 134922485
ethene;(4S)-5-[(Z)-1-ethoxyprop-1-en-2-yl]-4-methoxy-2-methylcyclohex-2-en-1-one
CID 143984464
1-(4,5-Dimethoxycyclohexa-1,3-dien-1-yl)ethanone
CID 163744695
1-(3,5-Diethyl-2-methoxycyclohexa-1,3-dien-1-yl)prop-2-en-1-one
CID 163950541
1-(4,5-Dimethoxy-5-methylcyclohexa-1,3-dien-1-yl)ethanone
CID 163989758
5,6-dimethoxy-6-methyl-3,7-dihydro-2H-inden-1-one
CID 164071308

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-5-prop-2-enylcyclohexa-1,3-dien-1-yl)ethanone?
The IUPAC name of 1-(4,5-dimethoxy-5-prop-2-enylcyclohexa-1,3-dien-1-yl)ethanone (CID 67830546) is 1-(4,5-dimethoxy-5-prop-2-enylcyclohexa-1,3-dien-1-yl)ethanone.
What is the SMILES notation for 1-(4,5-dimethoxy-5-prop-2-enylcyclohexa-1,3-dien-1-yl)ethanone?
The canonical SMILES for 1-(4,5-dimethoxy-5-prop-2-enylcyclohexa-1,3-dien-1-yl)ethanone is C=CCC1(OC)CC(C(C)=O)=CC=C1OC.
What is the InChIKey of 1-(4,5-dimethoxy-5-prop-2-enylcyclohexa-1,3-dien-1-yl)ethanone?
The InChIKey is GUVOMBDUPRADJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-5-8-13(16-4)9-11(10(2)14)6-7-12(13)15-3/h5-7H,1,8-9H2,2-4H3.
What are the key properties of 1-(4,5-dimethoxy-5-prop-2-enylcyclohexa-1,3-dien-1-yl)ethanone?
1-(4,5-dimethoxy-5-prop-2-enylcyclohexa-1,3-dien-1-yl)ethanone has a molecular weight of 222.28 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethoxy-5-prop-2-enylcyclohexa-1,3-dien-1-yl)ethanone is sourced from PubChem (CID 67830546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).