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

C15H24O4 — CID 10956522

IUPACmethyl (1S,2S,3R,4R)-2-[3-(methoxymethoxy)propyl]-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOCOCCC[C@@]1(C(=O)OC)[C@@H]2C=C[C@@H](C2)[C@H]1C
InChIInChI=1S/C15H24O4/c1-11-12-5-6-13(9-12)15(11,14(16)18-3)7-4-8-19-10-17-2/h5-6,11-13H,4,7-10H2,1-3H3/t11-,12+,13-,15+/m1/s1
InChIKeyBBQBOOFYEOSRFR-COMQUAJESA-N
MW268.35 g/mol
LogP2.39
Rot. Bonds7

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

methyl (1S,2S,3R,4R)-2-[3-(methoxymethoxy)propyl]-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 10956522) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is methyl (1S,2S,3R,4R)-2-[3-(methoxymethoxy)propyl]-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3R,4R)-2-[3-(methoxymethoxy)propyl]-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID10956522
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namemethyl (1S,2S,3R,4R)-2-[3-(methoxymethoxy)propyl]-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOCOCCC[C@@]1(C(=O)OC)[C@@H]2C=C[C@@H](C2)[C@H]1C
InChIInChI=1S/C15H24O4/c1-11-12-5-6-13(9-12)15(11,14(16)18-3)7-4-8-19-10-17-2/h5-6,11-13H,4,7-10H2,1-3H3/t11-,12+,13-,15+/m1/s1
InChIKeyBBQBOOFYEOSRFR-COMQUAJESA-N
XLogP2.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3R,4R)-2-[3-(methoxymethoxy)propyl]-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl (1S,2S,3R,4R)-2-[3-(methoxymethoxy)propyl]-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 10956522) is methyl (1S,2S,3R,4R)-2-[3-(methoxymethoxy)propyl]-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,3R,4R)-2-[3-(methoxymethoxy)propyl]-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl (1S,2S,3R,4R)-2-[3-(methoxymethoxy)propyl]-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is COCOCCC[C@@]1(C(=O)OC)[C@@H]2C=C[C@@H](C2)[C@H]1C.
What is the InChIKey of methyl (1S,2S,3R,4R)-2-[3-(methoxymethoxy)propyl]-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is BBQBOOFYEOSRFR-COMQUAJESA-N. The full InChI is InChI=1S/C15H24O4/c1-11-12-5-6-13(9-12)15(11,14(16)18-3)7-4-8-19-10-17-2/h5-6,11-13H,4,7-10H2,1-3H3/t11-,12+,13-,15+/m1/s1.
What are the key properties of methyl (1S,2S,3R,4R)-2-[3-(methoxymethoxy)propyl]-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl (1S,2S,3R,4R)-2-[3-(methoxymethoxy)propyl]-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 268.35 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3R,4R)-2-[3-(methoxymethoxy)propyl]-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 10956522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).