[7-(2-methylbutan-2-yloxy)-9,10-dihydrophenanthren-2-yl] formate

C20H22O3 — CID 89379332

IUPAC[7-(2-methylbutan-2-yloxy)-9,10-dihydrophenanthren-2-yl] formate
SMILESCCC(C)(C)Oc1ccc2c(c1)CCc1cc(OC=O)ccc1-2
InChIInChI=1S/C20H22O3/c1-4-20(2,3)23-17-8-10-19-15(12-17)6-5-14-11-16(22-13-21)7-9-18(14)19/h7-13H,4-6H2,1-3H3
InChIKeyVNVXKRWNMLOAGH-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.55
Rot. Bonds5

About [7-(2-methylbutan-2-yloxy)-9,10-dihydrophenanthren-2-yl] formate

[7-(2-methylbutan-2-yloxy)-9,10-dihydrophenanthren-2-yl] formate (PubChem CID 89379332) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is [7-(2-methylbutan-2-yloxy)-9,10-dihydrophenanthren-2-yl] formate.

Molecular Properties

Compound Name[7-(2-methylbutan-2-yloxy)-9,10-dihydrophenanthren-2-yl] formate
PubChem CID89379332
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name[7-(2-methylbutan-2-yloxy)-9,10-dihydrophenanthren-2-yl] formate
SMILESCCC(C)(C)Oc1ccc2c(c1)CCc1cc(OC=O)ccc1-2
InChIInChI=1S/C20H22O3/c1-4-20(2,3)23-17-8-10-19-15(12-17)6-5-14-11-16(22-13-21)7-9-18(14)19/h7-13H,4-6H2,1-3H3
InChIKeyVNVXKRWNMLOAGH-UHFFFAOYSA-N
XLogP4.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-(2-methylbutan-2-yloxy)-9,10-dihydrophenanthren-2-yl] formate?
The IUPAC name of [7-(2-methylbutan-2-yloxy)-9,10-dihydrophenanthren-2-yl] formate (CID 89379332) is [7-(2-methylbutan-2-yloxy)-9,10-dihydrophenanthren-2-yl] formate.
What is the SMILES notation for [7-(2-methylbutan-2-yloxy)-9,10-dihydrophenanthren-2-yl] formate?
The canonical SMILES for [7-(2-methylbutan-2-yloxy)-9,10-dihydrophenanthren-2-yl] formate is CCC(C)(C)Oc1ccc2c(c1)CCc1cc(OC=O)ccc1-2.
What is the InChIKey of [7-(2-methylbutan-2-yloxy)-9,10-dihydrophenanthren-2-yl] formate?
The InChIKey is VNVXKRWNMLOAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-4-20(2,3)23-17-8-10-19-15(12-17)6-5-14-11-16(22-13-21)7-9-18(14)19/h7-13H,4-6H2,1-3H3.
What are the key properties of [7-(2-methylbutan-2-yloxy)-9,10-dihydrophenanthren-2-yl] formate?
[7-(2-methylbutan-2-yloxy)-9,10-dihydrophenanthren-2-yl] formate has a molecular weight of 310.39 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-methylbutan-2-yloxy)-9,10-dihydrophenanthren-2-yl] formate is sourced from PubChem (CID 89379332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).