(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-phenylmethanone

C15H16O3 — CID 53411115

IUPAC(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-phenylmethanone
SMILESCOC1(OC)C=CC(C(=O)c2ccccc2)=CC1
InChIInChI=1S/C15H16O3/c1-17-15(18-2)10-8-13(9-11-15)14(16)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyOZDCBKYPNBVRSA-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.74
Rot. Bonds4

About (4,4-dimethoxycyclohexa-1,5-dien-1-yl)-phenylmethanone

(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-phenylmethanone (PubChem CID 53411115) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (4,4-dimethoxycyclohexa-1,5-dien-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-phenylmethanone
PubChem CID53411115
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-phenylmethanone
SMILESCOC1(OC)C=CC(C(=O)c2ccccc2)=CC1
InChIInChI=1S/C15H16O3/c1-17-15(18-2)10-8-13(9-11-15)14(16)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyOZDCBKYPNBVRSA-UHFFFAOYSA-N
XLogP2.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethoxycyclohexa-1,5-dien-1-yl)-phenylmethanone?
The IUPAC name of (4,4-dimethoxycyclohexa-1,5-dien-1-yl)-phenylmethanone (CID 53411115) is (4,4-dimethoxycyclohexa-1,5-dien-1-yl)-phenylmethanone.
What is the SMILES notation for (4,4-dimethoxycyclohexa-1,5-dien-1-yl)-phenylmethanone?
The canonical SMILES for (4,4-dimethoxycyclohexa-1,5-dien-1-yl)-phenylmethanone is COC1(OC)C=CC(C(=O)c2ccccc2)=CC1.
What is the InChIKey of (4,4-dimethoxycyclohexa-1,5-dien-1-yl)-phenylmethanone?
The InChIKey is OZDCBKYPNBVRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c1-17-15(18-2)10-8-13(9-11-15)14(16)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3.
What are the key properties of (4,4-dimethoxycyclohexa-1,5-dien-1-yl)-phenylmethanone?
(4,4-dimethoxycyclohexa-1,5-dien-1-yl)-phenylmethanone has a molecular weight of 244.29 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethoxycyclohexa-1,5-dien-1-yl)-phenylmethanone is sourced from PubChem (CID 53411115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).