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

C10H14O3 — CID 87378475

IUPAC6-hydroxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCC(C)OC1(O)C=CC=CC1C=O
InChIInChI=1S/C10H14O3/c1-8(2)13-10(12)6-4-3-5-9(10)7-11/h3-9,12H,1-2H3
InChIKeyMMNYIDJPUWJLTI-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.04
Rot. Bonds3

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

6-hydroxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 87378475) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 6-hydroxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-hydroxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carbaldehyde
PubChem CID87378475
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name6-hydroxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCC(C)OC1(O)C=CC=CC1C=O
InChIInChI=1S/C10H14O3/c1-8(2)13-10(12)6-4-3-5-9(10)7-11/h3-9,12H,1-2H3
InChIKeyMMNYIDJPUWJLTI-UHFFFAOYSA-N
XLogP1.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.04
H-Bond Donors ≤ 51
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-hydroxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 6-hydroxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carbaldehyde (CID 87378475) is 6-hydroxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 6-hydroxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 6-hydroxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carbaldehyde is CC(C)OC1(O)C=CC=CC1C=O.
What is the InChIKey of 6-hydroxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is MMNYIDJPUWJLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-8(2)13-10(12)6-4-3-5-9(10)7-11/h3-9,12H,1-2H3.
What are the key properties of 6-hydroxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carbaldehyde?
6-hydroxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 182.22 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-6-propan-2-yloxycyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 87378475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).