6-ethyl-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde

C9H12O2 — CID 90317976

IUPAC6-ethyl-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCCC1(O)C=CC=CC1C=O
InChIInChI=1S/C9H12O2/c1-2-9(11)6-4-3-5-8(9)7-10/h3-8,11H,2H2,1H3
InChIKeyMOZKDZJWDNIARS-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.07
Rot. Bonds2

About 6-ethyl-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde

6-ethyl-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 90317976) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 6-ethyl-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-ethyl-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde
PubChem CID90317976
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name6-ethyl-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCCC1(O)C=CC=CC1C=O
InChIInChI=1S/C9H12O2/c1-2-9(11)6-4-3-5-8(9)7-10/h3-8,11H,2H2,1H3
InChIKeyMOZKDZJWDNIARS-UHFFFAOYSA-N
XLogP1.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 6-ethyl-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde (CID 90317976) is 6-ethyl-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 6-ethyl-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 6-ethyl-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde is CCC1(O)C=CC=CC1C=O.
What is the InChIKey of 6-ethyl-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is MOZKDZJWDNIARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-2-9(11)6-4-3-5-8(9)7-10/h3-8,11H,2H2,1H3.
What are the key properties of 6-ethyl-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde?
6-ethyl-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 152.19 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 90317976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).