4-chlorobutyl (1R,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C13H19ClO2 — CID 124924299

IUPAC4-chlorobutyl (1R,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC[C@H]1[C@H](C(=O)OCCCCCl)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C13H19ClO2/c1-9-10-4-5-11(8-10)12(9)13(15)16-7-3-2-6-14/h4-5,9-12H,2-3,6-8H2,1H3/t9-,10+,11+,12+/m1/s1
InChIKeyUGTUWIDPBVGBTD-RHYQMDGZSA-N
MW242.75 g/mol
LogP3.01
Rot. Bonds5

About 4-chlorobutyl (1R,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

4-chlorobutyl (1R,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 124924299) has the molecular formula C13H19ClO2 and a molecular weight of 242.75 g/mol. Its IUPAC name is 4-chlorobutyl (1R,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name4-chlorobutyl (1R,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID124924299
Molecular FormulaC13H19ClO2
Molecular Weight242.75 g/mol
Exact Mass242.11
IUPAC Name4-chlorobutyl (1R,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC[C@H]1[C@H](C(=O)OCCCCCl)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C13H19ClO2/c1-9-10-4-5-11(8-10)12(9)13(15)16-7-3-2-6-14/h4-5,9-12H,2-3,6-8H2,1H3/t9-,10+,11+,12+/m1/s1
InChIKeyUGTUWIDPBVGBTD-RHYQMDGZSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chlorobutyl (1R,2S,3R,4R)-3-methylbicyclo[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

heptadecyl 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59913011
amino (1S,2S,3S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 89472520
benzyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11139299
bis(5-methylideneheptyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 171777457
(4-methoxyphenyl)methyl (2S,3R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 146030054
3-(5-hydroxypentoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 22084482
bis[4-[4-(4-methoxyphenyl)phenoxy]butyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102001339
bis[2-(dimethylamino)ethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 67291911
dihexyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 171777447
2-(3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxyethanesulfonate
CID 58520265
ethyl (1R,2R,3R,4S)-3-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 130762369
(1S,4R)-3-(2-hydroxyethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11345148

Frequently Asked Questions

What is the IUPAC name of 4-chlorobutyl (1R,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 4-chlorobutyl (1R,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 124924299) is 4-chlorobutyl (1R,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 4-chlorobutyl (1R,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 4-chlorobutyl (1R,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is C[C@H]1[C@H](C(=O)OCCCCCl)[C@H]2C=C[C@H]1C2.
What is the InChIKey of 4-chlorobutyl (1R,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is UGTUWIDPBVGBTD-RHYQMDGZSA-N. The full InChI is InChI=1S/C13H19ClO2/c1-9-10-4-5-11(8-10)12(9)13(15)16-7-3-2-6-14/h4-5,9-12H,2-3,6-8H2,1H3/t9-,10+,11+,12+/m1/s1.
What are the key properties of 4-chlorobutyl (1R,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
4-chlorobutyl (1R,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 242.75 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobutyl (1R,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 124924299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).