6-methoxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carbaldehyde

C11H16O3 — CID 87550013

IUPAC6-methoxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1(OC(C)C)C=CC=CC1C=O
InChIInChI=1S/C11H16O3/c1-9(2)14-11(13-3)7-5-4-6-10(11)8-12/h4-10H,1-3H3
InChIKeyJEFGULFRURKGHT-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.70
Rot. Bonds4

About 6-methoxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carbaldehyde

6-methoxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 87550013) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 6-methoxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-methoxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carbaldehyde
PubChem CID87550013
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name6-methoxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1(OC(C)C)C=CC=CC1C=O
InChIInChI=1S/C11H16O3/c1-9(2)14-11(13-3)7-5-4-6-10(11)8-12/h4-10H,1-3H3
InChIKeyJEFGULFRURKGHT-UHFFFAOYSA-N
XLogP1.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 6-methoxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carbaldehyde (CID 87550013) is 6-methoxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 6-methoxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 6-methoxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carbaldehyde is COC1(OC(C)C)C=CC=CC1C=O.
What is the InChIKey of 6-methoxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is JEFGULFRURKGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-9(2)14-11(13-3)7-5-4-6-10(11)8-12/h4-10H,1-3H3.
What are the key properties of 6-methoxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carbaldehyde?
6-methoxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 196.25 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 87550013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).