pentyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate

C13H20O3 — CID 155012007

IUPACpentyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCCCOC(=O)C1CC2C=CC1C2O
InChIInChI=1S/C13H20O3/c1-2-3-4-7-16-13(15)11-8-9-5-6-10(11)12(9)14/h5-6,9-12,14H,2-4,7-8H2,1H3
InChIKeyWISHKKPFMYRYNE-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.90
Rot. Bonds5

About pentyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate

pentyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 155012007) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is pentyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namepentyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID155012007
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namepentyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCCCOC(=O)C1CC2C=CC1C2O
InChIInChI=1S/C13H20O3/c1-2-3-4-7-16-13(15)11-8-9-5-6-10(11)12(9)14/h5-6,9-12,14H,2-4,7-8H2,1H3
InChIKeyWISHKKPFMYRYNE-UHFFFAOYSA-N
XLogP1.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze pentyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hexyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate
CID 155012101
butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11074293
dihexyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 171777447
N-butyl-N-ethyl-7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 155012024
2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712373
4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid
CID 66984559
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
[2-(1-ethoxypropoxy)-2-oxoethyl] 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155012010
heptadecyl 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59913011
diundecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 86223918
4-O-[15-(4-dodecoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypentadecyl] 3-O-dodecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310748
4-O-[4-(4-nonoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxybutyl] 3-O-nonyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310635

Frequently Asked Questions

What is the IUPAC name of pentyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of pentyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 155012007) is pentyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for pentyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for pentyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate is CCCCCOC(=O)C1CC2C=CC1C2O.
What is the InChIKey of pentyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is WISHKKPFMYRYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-2-3-4-7-16-13(15)11-8-9-5-6-10(11)12(9)14/h5-6,9-12,14H,2-4,7-8H2,1H3.
What are the key properties of pentyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate?
pentyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 155012007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).