[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl decanoate

C18H30O2 — CID 177453546

IUPAC[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl decanoate
SMILESCCCCCCCCCC(=O)OC[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-18(19)20-14-17-13-15-10-11-16(17)12-15/h10-11,15-17H,2-9,12-14H2,1H3/t15-,16+,17+/m1/s1
InChIKeyWREHYJHRNFMNPS-IKGGRYGDSA-N
MW278.44 g/mol
LogP4.88
Rot. Bonds10

About [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl decanoate

[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl decanoate (PubChem CID 177453546) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl decanoate.

Molecular Properties

Compound Name[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl decanoate
PubChem CID177453546
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl decanoate
SMILESCCCCCCCCCC(=O)OC[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-18(19)20-14-17-13-15-10-11-16(17)12-15/h10-11,15-17H,2-9,12-14H2,1H3/t15-,16+,17+/m1/s1
InChIKeyWREHYJHRNFMNPS-IKGGRYGDSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl decanoate 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

[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl butanoate
CID 91136467
2-bicyclo[2.2.1]hept-5-enylmethyl 3-methoxypropanoate
CID 151716584
[(1S,2S)-2-(octanoyloxymethyl)cyclohexyl]methyl octanoate
CID 10862202
[2-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298144
[4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298146
(1S,4S,5S)-5-hexylbicyclo[2.2.1]hept-2-ene
CID 97304116
1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]hexan-1-one
CID 102272291
cyclobutylmethyl octanoate
CID 176885511
cycloheptylmethyl tridecanoate
CID 54548120
2-bicyclo[2.2.1]hept-5-enylmethyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
CID 102174547
[2-octanoyloxy-3-(octanoyloxymethyl)cyclohexyl]methyl octanoate
CID 102393975
5-butylbicyclo[2.2.1]hept-2-ene;5-pentylbicyclo[2.2.1]hept-2-ene
CID 159790983

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl decanoate?
The IUPAC name of [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl decanoate (CID 177453546) is [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl decanoate.
What is the SMILES notation for [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl decanoate?
The canonical SMILES for [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl decanoate is CCCCCCCCCC(=O)OC[C@@H]1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl decanoate?
The InChIKey is WREHYJHRNFMNPS-IKGGRYGDSA-N. The full InChI is InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-18(19)20-14-17-13-15-10-11-16(17)12-15/h10-11,15-17H,2-9,12-14H2,1H3/t15-,16+,17+/m1/s1.
What are the key properties of [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl decanoate?
[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl decanoate has a molecular weight of 278.44 g/mol, XLogP of 4.88, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl decanoate is sourced from PubChem (CID 177453546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).