ethane;6-hydroxycyclohexa-2,4-diene-1-carbaldehyde

C9H14O2 — CID 91604958

IUPACethane;6-hydroxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCC.O=CC1C=CC=CC1O
InChIInChI=1S/C7H8O2.C2H6/c8-5-6-3-1-2-4-7(6)9;1-2/h1-7,9H;1-2H3
InChIKeyUDBRWEVRRYGJAD-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.31
Rot. Bonds1

About ethane;6-hydroxycyclohexa-2,4-diene-1-carbaldehyde

ethane;6-hydroxycyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 91604958) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is ethane;6-hydroxycyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Nameethane;6-hydroxycyclohexa-2,4-diene-1-carbaldehyde
PubChem CID91604958
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Nameethane;6-hydroxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCC.O=CC1C=CC=CC1O
InChIInChI=1S/C7H8O2.C2H6/c8-5-6-3-1-2-4-7(6)9;1-2/h1-7,9H;1-2H3
InChIKeyUDBRWEVRRYGJAD-UHFFFAOYSA-N
XLogP1.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.31
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 ethane;6-hydroxycyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of ethane;6-hydroxycyclohexa-2,4-diene-1-carbaldehyde (CID 91604958) is ethane;6-hydroxycyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for ethane;6-hydroxycyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for ethane;6-hydroxycyclohexa-2,4-diene-1-carbaldehyde is CC.O=CC1C=CC=CC1O.
What is the InChIKey of ethane;6-hydroxycyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is UDBRWEVRRYGJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2.C2H6/c8-5-6-3-1-2-4-7(6)9;1-2/h1-7,9H;1-2H3.
What are the key properties of ethane;6-hydroxycyclohexa-2,4-diene-1-carbaldehyde?
ethane;6-hydroxycyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 154.21 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-hydroxycyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 91604958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).