methyl 6-[3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]hex-5-enoate

C15H22O3 — CID 54389221

IUPACmethyl 6-[3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]hex-5-enoate
SMILESCOC(=O)CCCC=CC1C2C=CC(C2)C1CO
InChIInChI=1S/C15H22O3/c1-18-15(17)6-4-2-3-5-13-11-7-8-12(9-11)14(13)10-16/h3,5,7-8,11-14,16H,2,4,6,9-10H2,1H3
InChIKeyVFLCDOFXXSDOBV-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.32
Rot. Bonds6

About methyl 6-[3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]hex-5-enoate

methyl 6-[3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]hex-5-enoate (PubChem CID 54389221) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl 6-[3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]hex-5-enoate.

Molecular Properties

Compound Namemethyl 6-[3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]hex-5-enoate
PubChem CID54389221
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namemethyl 6-[3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]hex-5-enoate
SMILESCOC(=O)CCCC=CC1C2C=CC(C2)C1CO
InChIInChI=1S/C15H22O3/c1-18-15(17)6-4-2-3-5-13-11-7-8-12(9-11)14(13)10-16/h3,5,7-8,11-14,16H,2,4,6,9-10H2,1H3
InChIKeyVFLCDOFXXSDOBV-UHFFFAOYSA-N
XLogP2.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.32
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 methyl 6-[3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]hex-5-enoate with MolForge

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Related Compounds

methyl (Z)-7-[(1R,4R)-3-(3-hydroxyprop-1-enyl)-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate
CID 70623169
methyl (Z)-7-[(2R,3R,5S)-5-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-3-methoxycyclopentyl]hept-5-enoate
CID 67583848
methyl (Z)-7-[(1R,4R)-3-[3-(oxan-2-yloxy)oct-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate
CID 70623069
methyl (Z)-7-hydroxyhept-5-enoate
CID 15586879
methyl (5Z,8Z,11Z)-15-hydroxypentadeca-5,8,11-trienoate
CID 122579422
methyl (Z)-7-[(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoate
CID 13240967
methyl 8-(2-hex-1-enylcyclopropyl)oct-7-enoate
CID 77365865
methyl (5Z,8Z,11Z)-12-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoate
CID 22832800
methyl dec-5-enoate
CID 54534253
methyl undeca-5,9-dienoate
CID 57288687
methyl (Z)-7-[(1R,2S)-3-fluoro-2-(hydroxymethyl)-5-phosphanyloxycyclopentyl]hept-5-enoate
CID 59878818
methyl (5E,8E)-undeca-5,8-dienoate
CID 102118348

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]hex-5-enoate?
The IUPAC name of methyl 6-[3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]hex-5-enoate (CID 54389221) is methyl 6-[3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]hex-5-enoate.
What is the SMILES notation for methyl 6-[3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]hex-5-enoate?
The canonical SMILES for methyl 6-[3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]hex-5-enoate is COC(=O)CCCC=CC1C2C=CC(C2)C1CO.
What is the InChIKey of methyl 6-[3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]hex-5-enoate?
The InChIKey is VFLCDOFXXSDOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-18-15(17)6-4-2-3-5-13-11-7-8-12(9-11)14(13)10-16/h3,5,7-8,11-14,16H,2,4,6,9-10H2,1H3.
What are the key properties of methyl 6-[3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]hex-5-enoate?
methyl 6-[3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]hex-5-enoate has a molecular weight of 250.34 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]hex-5-enoate is sourced from PubChem (CID 54389221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).