(1R,3aR,7R,7aS)-7-(ethoxymethoxy)-1-prop-2-enyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

C15H26O2 — CID 101068119

IUPAC(1R,3aR,7R,7aS)-7-(ethoxymethoxy)-1-prop-2-enyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESC=CC[C@H]1CC[C@H]2CCC[C@@H](OCOCC)[C@@H]21
InChIInChI=1S/C15H26O2/c1-3-6-12-9-10-13-7-5-8-14(15(12)13)17-11-16-4-2/h3,12-15H,1,4-11H2,2H3/t12-,13+,14+,15+/m0/s1
InChIKeyCXLJWTOQJHXBQO-GBJTYRQASA-N
MW238.37 g/mol
LogP3.77
Rot. Bonds6

About (1R,3aR,7R,7aS)-7-(ethoxymethoxy)-1-prop-2-enyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

(1R,3aR,7R,7aS)-7-(ethoxymethoxy)-1-prop-2-enyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (PubChem CID 101068119) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (1R,3aR,7R,7aS)-7-(ethoxymethoxy)-1-prop-2-enyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.

Molecular Properties

Compound Name(1R,3aR,7R,7aS)-7-(ethoxymethoxy)-1-prop-2-enyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
PubChem CID101068119
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(1R,3aR,7R,7aS)-7-(ethoxymethoxy)-1-prop-2-enyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESC=CC[C@H]1CC[C@H]2CCC[C@@H](OCOCC)[C@@H]21
InChIInChI=1S/C15H26O2/c1-3-6-12-9-10-13-7-5-8-14(15(12)13)17-11-16-4-2/h3,12-15H,1,4-11H2,2H3/t12-,13+,14+,15+/m0/s1
InChIKeyCXLJWTOQJHXBQO-GBJTYRQASA-N
XLogP3.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1R,3aR,7R,7aS)-7-(ethoxymethoxy)-1-prop-2-enyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The IUPAC name of (1R,3aR,7R,7aS)-7-(ethoxymethoxy)-1-prop-2-enyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (CID 101068119) is (1R,3aR,7R,7aS)-7-(ethoxymethoxy)-1-prop-2-enyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.
What is the SMILES notation for (1R,3aR,7R,7aS)-7-(ethoxymethoxy)-1-prop-2-enyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The canonical SMILES for (1R,3aR,7R,7aS)-7-(ethoxymethoxy)-1-prop-2-enyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is C=CC[C@H]1CC[C@H]2CCC[C@@H](OCOCC)[C@@H]21.
What is the InChIKey of (1R,3aR,7R,7aS)-7-(ethoxymethoxy)-1-prop-2-enyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The InChIKey is CXLJWTOQJHXBQO-GBJTYRQASA-N. The full InChI is InChI=1S/C15H26O2/c1-3-6-12-9-10-13-7-5-8-14(15(12)13)17-11-16-4-2/h3,12-15H,1,4-11H2,2H3/t12-,13+,14+,15+/m0/s1.
What are the key properties of (1R,3aR,7R,7aS)-7-(ethoxymethoxy)-1-prop-2-enyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
(1R,3aR,7R,7aS)-7-(ethoxymethoxy)-1-prop-2-enyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene has a molecular weight of 238.37 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,7R,7aS)-7-(ethoxymethoxy)-1-prop-2-enyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is sourced from PubChem (CID 101068119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).