benzene;cyclohexanecarbaldehyde

C13H18O — CID 174845063

IUPACbenzene;cyclohexanecarbaldehyde
SMILESO=CC1CCCCC1.c1ccccc1
InChIInChI=1S/C7H12O.C6H6/c8-6-7-4-2-1-3-5-7;1-2-4-6-5-3-1/h6-7H,1-5H2;1-6H
InChIKeyYPQOTMABXZZDHH-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.45
Rot. Bonds1

About benzene;cyclohexanecarbaldehyde

benzene;cyclohexanecarbaldehyde (PubChem CID 174845063) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is benzene;cyclohexanecarbaldehyde.

Molecular Properties

Compound Namebenzene;cyclohexanecarbaldehyde
PubChem CID174845063
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Namebenzene;cyclohexanecarbaldehyde
SMILESO=CC1CCCCC1.c1ccccc1
InChIInChI=1S/C7H12O.C6H6/c8-6-7-4-2-1-3-5-7;1-2-4-6-5-3-1/h6-7H,1-5H2;1-6H
InChIKeyYPQOTMABXZZDHH-UHFFFAOYSA-N
XLogP3.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;cyclohexanecarbaldehyde?
The IUPAC name of benzene;cyclohexanecarbaldehyde (CID 174845063) is benzene;cyclohexanecarbaldehyde.
What is the SMILES notation for benzene;cyclohexanecarbaldehyde?
The canonical SMILES for benzene;cyclohexanecarbaldehyde is O=CC1CCCCC1.c1ccccc1.
What is the InChIKey of benzene;cyclohexanecarbaldehyde?
The InChIKey is YPQOTMABXZZDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O.C6H6/c8-6-7-4-2-1-3-5-7;1-2-4-6-5-3-1/h6-7H,1-5H2;1-6H.
What are the key properties of benzene;cyclohexanecarbaldehyde?
benzene;cyclohexanecarbaldehyde has a molecular weight of 190.29 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;cyclohexanecarbaldehyde is sourced from PubChem (CID 174845063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).