5-(pentan-3-ylamino)cyclohex-3-ene-1-carbaldehyde

C12H21NO — CID 163539387

IUPAC5-(pentan-3-ylamino)cyclohex-3-ene-1-carbaldehyde
SMILESCCC(CC)NC1C=CCC(C=O)C1
InChIInChI=1S/C12H21NO/c1-3-11(4-2)13-12-7-5-6-10(8-12)9-14/h5,7,9-13H,3-4,6,8H2,1-2H3
InChIKeyDZUNGYCOZRUUAC-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.30
Rot. Bonds5

About 5-(pentan-3-ylamino)cyclohex-3-ene-1-carbaldehyde

5-(pentan-3-ylamino)cyclohex-3-ene-1-carbaldehyde (PubChem CID 163539387) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 5-(pentan-3-ylamino)cyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name5-(pentan-3-ylamino)cyclohex-3-ene-1-carbaldehyde
PubChem CID163539387
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name5-(pentan-3-ylamino)cyclohex-3-ene-1-carbaldehyde
SMILESCCC(CC)NC1C=CCC(C=O)C1
InChIInChI=1S/C12H21NO/c1-3-11(4-2)13-12-7-5-6-10(8-12)9-14/h5,7,9-13H,3-4,6,8H2,1-2H3
InChIKeyDZUNGYCOZRUUAC-UHFFFAOYSA-N
XLogP2.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(pentan-3-ylamino)cyclohex-3-ene-1-carbaldehyde?
The IUPAC name of 5-(pentan-3-ylamino)cyclohex-3-ene-1-carbaldehyde (CID 163539387) is 5-(pentan-3-ylamino)cyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for 5-(pentan-3-ylamino)cyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for 5-(pentan-3-ylamino)cyclohex-3-ene-1-carbaldehyde is CCC(CC)NC1C=CCC(C=O)C1.
What is the InChIKey of 5-(pentan-3-ylamino)cyclohex-3-ene-1-carbaldehyde?
The InChIKey is DZUNGYCOZRUUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-3-11(4-2)13-12-7-5-6-10(8-12)9-14/h5,7,9-13H,3-4,6,8H2,1-2H3.
What are the key properties of 5-(pentan-3-ylamino)cyclohex-3-ene-1-carbaldehyde?
5-(pentan-3-ylamino)cyclohex-3-ene-1-carbaldehyde has a molecular weight of 195.31 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pentan-3-ylamino)cyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 163539387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).