5-tert-butyl-2,3-di(ethylidene)-1-(oxan-3-ylmethyl)pyrrole

C18H29NO — CID 91048035

IUPAC5-tert-butyl-2,3-di(ethylidene)-1-(oxan-3-ylmethyl)pyrrole
SMILESCC=c1cc(C(C)(C)C)n(CC2CCCOC2)c1=CC
InChIInChI=1S/C18H29NO/c1-6-15-11-17(18(3,4)5)19(16(15)7-2)12-14-9-8-10-20-13-14/h6-7,11,14H,8-10,12-13H2,1-5H3
InChIKeySCRXTVJZXNZPGK-UHFFFAOYSA-N
MW275.44 g/mol
LogP2.81
Rot. Bonds2

About 5-tert-butyl-2,3-di(ethylidene)-1-(oxan-3-ylmethyl)pyrrole

5-tert-butyl-2,3-di(ethylidene)-1-(oxan-3-ylmethyl)pyrrole (PubChem CID 91048035) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is 5-tert-butyl-2,3-di(ethylidene)-1-(oxan-3-ylmethyl)pyrrole.

Molecular Properties

Compound Name5-tert-butyl-2,3-di(ethylidene)-1-(oxan-3-ylmethyl)pyrrole
PubChem CID91048035
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name5-tert-butyl-2,3-di(ethylidene)-1-(oxan-3-ylmethyl)pyrrole
SMILESCC=c1cc(C(C)(C)C)n(CC2CCCOC2)c1=CC
InChIInChI=1S/C18H29NO/c1-6-15-11-17(18(3,4)5)19(16(15)7-2)12-14-9-8-10-20-13-14/h6-7,11,14H,8-10,12-13H2,1-5H3
InChIKeySCRXTVJZXNZPGK-UHFFFAOYSA-N
XLogP2.81
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;(5E)-3-ethyl-2-methyl-4-methylidene-5-(2-methylpropylidene)-1-(oxan-4-ylmethyl)pyrrole
CID 144683597
ethane;(3Z)-5-methyl-N-(oxan-3-ylmethyl)hexa-1,3,5-trien-2-amine
CID 153334023
(5E)-3-ethyl-2-methyl-4-methylidene-5-(2-methylpropylidene)-1-(oxan-4-ylmethyl)pyrrole
CID 144683598
(3Z)-5-methyl-N-(oxan-3-ylmethyl)hexa-1,3,5-trien-2-amine
CID 153334024

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2,3-di(ethylidene)-1-(oxan-3-ylmethyl)pyrrole?
The IUPAC name of 5-tert-butyl-2,3-di(ethylidene)-1-(oxan-3-ylmethyl)pyrrole (CID 91048035) is 5-tert-butyl-2,3-di(ethylidene)-1-(oxan-3-ylmethyl)pyrrole.
What is the SMILES notation for 5-tert-butyl-2,3-di(ethylidene)-1-(oxan-3-ylmethyl)pyrrole?
The canonical SMILES for 5-tert-butyl-2,3-di(ethylidene)-1-(oxan-3-ylmethyl)pyrrole is CC=c1cc(C(C)(C)C)n(CC2CCCOC2)c1=CC.
What is the InChIKey of 5-tert-butyl-2,3-di(ethylidene)-1-(oxan-3-ylmethyl)pyrrole?
The InChIKey is SCRXTVJZXNZPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-6-15-11-17(18(3,4)5)19(16(15)7-2)12-14-9-8-10-20-13-14/h6-7,11,14H,8-10,12-13H2,1-5H3.
What are the key properties of 5-tert-butyl-2,3-di(ethylidene)-1-(oxan-3-ylmethyl)pyrrole?
5-tert-butyl-2,3-di(ethylidene)-1-(oxan-3-ylmethyl)pyrrole has a molecular weight of 275.44 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2,3-di(ethylidene)-1-(oxan-3-ylmethyl)pyrrole is sourced from PubChem (CID 91048035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).