3-[(1R)-4,5-dimethoxycyclohexa-2,4-dien-1-yl]prop-2-enal

C11H14O3 — CID 162902060

IUPAC3-[(1R)-4,5-dimethoxycyclohexa-2,4-dien-1-yl]prop-2-enal
SMILESCOC1=C(OC)C[C@@H](C=CC=O)C=C1
InChIInChI=1S/C11H14O3/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h3-7,9H,8H2,1-2H3/t9-/m0/s1
InChIKeyDZLJIMATKPFJLN-VIFPVBQESA-N
MW194.23 g/mol
LogP1.82
Rot. Bonds4

About 3-[(1R)-4,5-dimethoxycyclohexa-2,4-dien-1-yl]prop-2-enal

3-[(1R)-4,5-dimethoxycyclohexa-2,4-dien-1-yl]prop-2-enal (PubChem CID 162902060) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 3-[(1R)-4,5-dimethoxycyclohexa-2,4-dien-1-yl]prop-2-enal.

Molecular Properties

Compound Name3-[(1R)-4,5-dimethoxycyclohexa-2,4-dien-1-yl]prop-2-enal
PubChem CID162902060
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name3-[(1R)-4,5-dimethoxycyclohexa-2,4-dien-1-yl]prop-2-enal
SMILESCOC1=C(OC)C[C@@H](C=CC=O)C=C1
InChIInChI=1S/C11H14O3/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h3-7,9H,8H2,1-2H3/t9-/m0/s1
InChIKeyDZLJIMATKPFJLN-VIFPVBQESA-N
XLogP1.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-4,5-dimethoxycyclohexa-2,4-dien-1-yl]prop-2-enal?
The IUPAC name of 3-[(1R)-4,5-dimethoxycyclohexa-2,4-dien-1-yl]prop-2-enal (CID 162902060) is 3-[(1R)-4,5-dimethoxycyclohexa-2,4-dien-1-yl]prop-2-enal.
What is the SMILES notation for 3-[(1R)-4,5-dimethoxycyclohexa-2,4-dien-1-yl]prop-2-enal?
The canonical SMILES for 3-[(1R)-4,5-dimethoxycyclohexa-2,4-dien-1-yl]prop-2-enal is COC1=C(OC)C[C@@H](C=CC=O)C=C1.
What is the InChIKey of 3-[(1R)-4,5-dimethoxycyclohexa-2,4-dien-1-yl]prop-2-enal?
The InChIKey is DZLJIMATKPFJLN-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14O3/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h3-7,9H,8H2,1-2H3/t9-/m0/s1.
What are the key properties of 3-[(1R)-4,5-dimethoxycyclohexa-2,4-dien-1-yl]prop-2-enal?
3-[(1R)-4,5-dimethoxycyclohexa-2,4-dien-1-yl]prop-2-enal has a molecular weight of 194.23 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-4,5-dimethoxycyclohexa-2,4-dien-1-yl]prop-2-enal is sourced from PubChem (CID 162902060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).