1-(1-hydroxycyclohexyl)cyclohexa-2,4-diene-1-carbaldehyde

C13H18O2 — CID 87564190

IUPAC1-(1-hydroxycyclohexyl)cyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1(C2(O)CCCCC2)C=CC=CC1
InChIInChI=1S/C13H18O2/c14-11-12(7-3-1-4-8-12)13(15)9-5-2-6-10-13/h1,3-4,7,11,15H,2,5-6,8-10H2
InChIKeyPKBNQHRFULGSHJ-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.38
Rot. Bonds2

About 1-(1-hydroxycyclohexyl)cyclohexa-2,4-diene-1-carbaldehyde

1-(1-hydroxycyclohexyl)cyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 87564190) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-(1-hydroxycyclohexyl)cyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name1-(1-hydroxycyclohexyl)cyclohexa-2,4-diene-1-carbaldehyde
PubChem CID87564190
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Name1-(1-hydroxycyclohexyl)cyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1(C2(O)CCCCC2)C=CC=CC1
InChIInChI=1S/C13H18O2/c14-11-12(7-3-1-4-8-12)13(15)9-5-2-6-10-13/h1,3-4,7,11,15H,2,5-6,8-10H2
InChIKeyPKBNQHRFULGSHJ-UHFFFAOYSA-N
XLogP2.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.38
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-(1-hydroxycyclohexyl)cyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 1-(1-hydroxycyclohexyl)cyclohexa-2,4-diene-1-carbaldehyde (CID 87564190) is 1-(1-hydroxycyclohexyl)cyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 1-(1-hydroxycyclohexyl)cyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 1-(1-hydroxycyclohexyl)cyclohexa-2,4-diene-1-carbaldehyde is O=CC1(C2(O)CCCCC2)C=CC=CC1.
What is the InChIKey of 1-(1-hydroxycyclohexyl)cyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is PKBNQHRFULGSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c14-11-12(7-3-1-4-8-12)13(15)9-5-2-6-10-13/h1,3-4,7,11,15H,2,5-6,8-10H2.
What are the key properties of 1-(1-hydroxycyclohexyl)cyclohexa-2,4-diene-1-carbaldehyde?
1-(1-hydroxycyclohexyl)cyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 206.29 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxycyclohexyl)cyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 87564190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).