acetic acid;[3-(cyclohexylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methanamine

C17H29NO2 — CID 145337587

IUPACacetic acid;[3-(cyclohexylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methanamine
SMILESCC(=O)O.NCC1CC2CC(CC3CCCCC3)=CC12
InChIInChI=1S/C15H25N.C2H4O2/c16-10-14-9-13-7-12(8-15(13)14)6-11-4-2-1-3-5-11;1-2(3)4/h8,11,13-15H,1-7,9-10,16H2;1H3,(H,3,4)
InChIKeyWEUNIWRCIKYYND-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.59
Rot. Bonds3

About acetic acid;[3-(cyclohexylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methanamine

acetic acid;[3-(cyclohexylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methanamine (PubChem CID 145337587) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is acetic acid;[3-(cyclohexylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methanamine.

Molecular Properties

Compound Nameacetic acid;[3-(cyclohexylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methanamine
PubChem CID145337587
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Nameacetic acid;[3-(cyclohexylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methanamine
SMILESCC(=O)O.NCC1CC2CC(CC3CCCCC3)=CC12
InChIInChI=1S/C15H25N.C2H4O2/c16-10-14-9-13-7-12(8-15(13)14)6-11-4-2-1-3-5-11;1-2(3)4/h8,11,13-15H,1-7,9-10,16H2;1H3,(H,3,4)
InChIKeyWEUNIWRCIKYYND-UHFFFAOYSA-N
XLogP3.59
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;[3-(cyclohexylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methanamine?
The IUPAC name of acetic acid;[3-(cyclohexylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methanamine (CID 145337587) is acetic acid;[3-(cyclohexylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methanamine.
What is the SMILES notation for acetic acid;[3-(cyclohexylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methanamine?
The canonical SMILES for acetic acid;[3-(cyclohexylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methanamine is CC(=O)O.NCC1CC2CC(CC3CCCCC3)=CC12.
What is the InChIKey of acetic acid;[3-(cyclohexylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methanamine?
The InChIKey is WEUNIWRCIKYYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N.C2H4O2/c16-10-14-9-13-7-12(8-15(13)14)6-11-4-2-1-3-5-11;1-2(3)4/h8,11,13-15H,1-7,9-10,16H2;1H3,(H,3,4).
What are the key properties of acetic acid;[3-(cyclohexylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methanamine?
acetic acid;[3-(cyclohexylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methanamine has a molecular weight of 279.42 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[3-(cyclohexylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methanamine is sourced from PubChem (CID 145337587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).