(1S,4R)-2,3-bis(methoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene

C14H20O2 — CID 10822820

IUPAC(1S,4R)-2,3-bis(methoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene
SMILESCOCC1=C(COC)[C@@H]2C=C[C@H]1C2=C(C)C
InChIInChI=1S/C14H20O2/c1-9(2)14-10-5-6-11(14)13(8-16-4)12(10)7-15-3/h5-6,10-11H,7-8H2,1-4H3/t10-,11+
InChIKeyMBBIABXZEDKBGJ-PHIMTYICSA-N
MW220.31 g/mol
LogP2.73
Rot. Bonds4

About (1S,4R)-2,3-bis(methoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene

(1S,4R)-2,3-bis(methoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene (PubChem CID 10822820) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (1S,4R)-2,3-bis(methoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name(1S,4R)-2,3-bis(methoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene
PubChem CID10822820
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(1S,4R)-2,3-bis(methoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene
SMILESCOCC1=C(COC)[C@@H]2C=C[C@H]1C2=C(C)C
InChIInChI=1S/C14H20O2/c1-9(2)14-10-5-6-11(14)13(8-16-4)12(10)7-15-3/h5-6,10-11H,7-8H2,1-4H3/t10-,11+
InChIKeyMBBIABXZEDKBGJ-PHIMTYICSA-N
XLogP2.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Cyclopentene, 2-(ethoxymethyl)-1-methyl-3-(1-methylethenyl)-
CID 60138535
1-(1-(Allyloxy)-1-methylethyl)-4-methyl-1-cyclohexene
CID 377298
(4S)-4-prop-1-en-2-yl-1-(prop-2-ynoxymethyl)cyclohexene
CID 44433588
4-(1-Methylvinyl)cyclohex-1-ene-1-methyl formate
CID 122512
3-Cyclohexyl-2,5-dihydrofuran
CID 85964415
[3-(Acetyloxymethyl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl acetate
CID 14942843
2H-Pyran, 2-bicyclo[2.2.1]hept-5-en-2-yltetrahydro-4,6-dimethyl-, didehydro deriv.
CID 138401795
1-[difluoro(methoxy)methyl]-4-[(E)-prop-1-enyl]cyclohexene
CID 59938786
5-Fluoro-1-(methoxymethyl)-4-propan-2-ylcyclohexene
CID 68340692
1-[Difluoro(methoxy)methyl]-4-prop-1-enylcyclohexene
CID 72601091
(4R)-1-(1-methoxyethyl)-4-methylcyclohexene
CID 155434955
4-butyl-3-methyl-5-prop-2-enyl-3,6-dihydro-2H-pyran
CID 10932334

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2,3-bis(methoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of (1S,4R)-2,3-bis(methoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene (CID 10822820) is (1S,4R)-2,3-bis(methoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for (1S,4R)-2,3-bis(methoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for (1S,4R)-2,3-bis(methoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene is COCC1=C(COC)[C@@H]2C=C[C@H]1C2=C(C)C.
What is the InChIKey of (1S,4R)-2,3-bis(methoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is MBBIABXZEDKBGJ-PHIMTYICSA-N. The full InChI is InChI=1S/C14H20O2/c1-9(2)14-10-5-6-11(14)13(8-16-4)12(10)7-15-3/h5-6,10-11H,7-8H2,1-4H3/t10-,11+.
What are the key properties of (1S,4R)-2,3-bis(methoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene?
(1S,4R)-2,3-bis(methoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 220.31 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2,3-bis(methoxymethyl)-7-propan-2-ylidenebicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 10822820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).