1-[(1S,2S,3R,4R)-2-[3-(methoxymethoxy)propyl]-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone

C15H24O3 — CID 11128790

IUPAC1-[(1S,2S,3R,4R)-2-[3-(methoxymethoxy)propyl]-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESCOCOCCC[C@@]1(C(C)=O)[C@@H]2C=C[C@@H](C2)[C@H]1C
InChIInChI=1S/C15H24O3/c1-11-13-5-6-14(9-13)15(11,12(2)16)7-4-8-18-10-17-3/h5-6,11,13-14H,4,7-10H2,1-3H3/t11-,13+,14-,15-/m1/s1
InChIKeyRQZPZUXZLYHFPK-FAAHXZRKSA-N
MW252.35 g/mol
LogP2.80
Rot. Bonds7

About 1-[(1S,2S,3R,4R)-2-[3-(methoxymethoxy)propyl]-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone

1-[(1S,2S,3R,4R)-2-[3-(methoxymethoxy)propyl]-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone (PubChem CID 11128790) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 1-[(1S,2S,3R,4R)-2-[3-(methoxymethoxy)propyl]-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S,3R,4R)-2-[3-(methoxymethoxy)propyl]-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
PubChem CID11128790
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name1-[(1S,2S,3R,4R)-2-[3-(methoxymethoxy)propyl]-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESCOCOCCC[C@@]1(C(C)=O)[C@@H]2C=C[C@@H](C2)[C@H]1C
InChIInChI=1S/C15H24O3/c1-11-13-5-6-14(9-13)15(11,12(2)16)7-4-8-18-10-17-3/h5-6,11,13-14H,4,7-10H2,1-3H3/t11-,13+,14-,15-/m1/s1
InChIKeyRQZPZUXZLYHFPK-FAAHXZRKSA-N
XLogP2.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[(1S,2S,3R,4R)-2-[3-(methoxymethoxy)propyl]-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The IUPAC name of 1-[(1S,2S,3R,4R)-2-[3-(methoxymethoxy)propyl]-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone (CID 11128790) is 1-[(1S,2S,3R,4R)-2-[3-(methoxymethoxy)propyl]-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone.
What is the SMILES notation for 1-[(1S,2S,3R,4R)-2-[3-(methoxymethoxy)propyl]-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The canonical SMILES for 1-[(1S,2S,3R,4R)-2-[3-(methoxymethoxy)propyl]-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone is COCOCCC[C@@]1(C(C)=O)[C@@H]2C=C[C@@H](C2)[C@H]1C.
What is the InChIKey of 1-[(1S,2S,3R,4R)-2-[3-(methoxymethoxy)propyl]-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The InChIKey is RQZPZUXZLYHFPK-FAAHXZRKSA-N. The full InChI is InChI=1S/C15H24O3/c1-11-13-5-6-14(9-13)15(11,12(2)16)7-4-8-18-10-17-3/h5-6,11,13-14H,4,7-10H2,1-3H3/t11-,13+,14-,15-/m1/s1.
What are the key properties of 1-[(1S,2S,3R,4R)-2-[3-(methoxymethoxy)propyl]-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
1-[(1S,2S,3R,4R)-2-[3-(methoxymethoxy)propyl]-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone has a molecular weight of 252.35 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3R,4R)-2-[3-(methoxymethoxy)propyl]-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone is sourced from PubChem (CID 11128790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).