3-(3-oxopropyl)cyclohexane-1-carbaldehyde

C10H16O2 — CID 21192038

IUPAC3-(3-oxopropyl)cyclohexane-1-carbaldehyde
SMILESO=CCCC1CCCC(C=O)C1
InChIInChI=1S/C10H16O2/c11-6-2-5-9-3-1-4-10(7-9)8-12/h6,8-10H,1-5,7H2
InChIKeyOHWVIALXCBKROZ-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.97
Rot. Bonds4

About 3-(3-oxopropyl)cyclohexane-1-carbaldehyde

3-(3-oxopropyl)cyclohexane-1-carbaldehyde (PubChem CID 21192038) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-(3-oxopropyl)cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name3-(3-oxopropyl)cyclohexane-1-carbaldehyde
PubChem CID21192038
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name3-(3-oxopropyl)cyclohexane-1-carbaldehyde
SMILESO=CCCC1CCCC(C=O)C1
InChIInChI=1S/C10H16O2/c11-6-2-5-9-3-1-4-10(7-9)8-12/h6,8-10H,1-5,7H2
InChIKeyOHWVIALXCBKROZ-UHFFFAOYSA-N
XLogP1.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.97
H-Bond Donors ≤ 50
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 3-(3-oxopropyl)cyclohexane-1-carbaldehyde?
The IUPAC name of 3-(3-oxopropyl)cyclohexane-1-carbaldehyde (CID 21192038) is 3-(3-oxopropyl)cyclohexane-1-carbaldehyde.
What is the SMILES notation for 3-(3-oxopropyl)cyclohexane-1-carbaldehyde?
The canonical SMILES for 3-(3-oxopropyl)cyclohexane-1-carbaldehyde is O=CCCC1CCCC(C=O)C1.
What is the InChIKey of 3-(3-oxopropyl)cyclohexane-1-carbaldehyde?
The InChIKey is OHWVIALXCBKROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c11-6-2-5-9-3-1-4-10(7-9)8-12/h6,8-10H,1-5,7H2.
What are the key properties of 3-(3-oxopropyl)cyclohexane-1-carbaldehyde?
3-(3-oxopropyl)cyclohexane-1-carbaldehyde has a molecular weight of 168.24 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxopropyl)cyclohexane-1-carbaldehyde is sourced from PubChem (CID 21192038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).