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

C11H16O2 — CID 87526644

IUPAC1-butyl-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCCCCC1(C=O)C=CC=CC1O
InChIInChI=1S/C11H16O2/c1-2-3-7-11(9-12)8-5-4-6-10(11)13/h4-6,8-10,13H,2-3,7H2,1H3
InChIKeyDGQUHQVRVKVXHG-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.85
Rot. Bonds4

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

1-butyl-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 87526644) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-butyl-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name1-butyl-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde
PubChem CID87526644
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name1-butyl-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCCCCC1(C=O)C=CC=CC1O
InChIInChI=1S/C11H16O2/c1-2-3-7-11(9-12)8-5-4-6-10(11)13/h4-6,8-10,13H,2-3,7H2,1H3
InChIKeyDGQUHQVRVKVXHG-UHFFFAOYSA-N
XLogP1.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.85
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 1-butyl-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 1-butyl-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde (CID 87526644) is 1-butyl-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 1-butyl-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 1-butyl-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde is CCCCC1(C=O)C=CC=CC1O.
What is the InChIKey of 1-butyl-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is DGQUHQVRVKVXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-2-3-7-11(9-12)8-5-4-6-10(11)13/h4-6,8-10,13H,2-3,7H2,1H3.
What are the key properties of 1-butyl-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde?
1-butyl-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 180.25 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 87526644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).