2,3,4,5,6,7,8,8a-octahydrochromen-4a-yl butanoate

C13H22O3 — CID 91141680

IUPAC2,3,4,5,6,7,8,8a-octahydrochromen-4a-yl butanoate
SMILESCCCC(=O)OC12CCCCC1OCCC2
InChIInChI=1S/C13H22O3/c1-2-6-12(14)16-13-8-4-3-7-11(13)15-10-5-9-13/h11H,2-10H2,1H3
InChIKeyPBZFFMBJVCBYRU-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.82
Rot. Bonds3

About 2,3,4,5,6,7,8,8a-octahydrochromen-4a-yl butanoate

2,3,4,5,6,7,8,8a-octahydrochromen-4a-yl butanoate (PubChem CID 91141680) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2,3,4,5,6,7,8,8a-octahydrochromen-4a-yl butanoate.

Molecular Properties

Compound Name2,3,4,5,6,7,8,8a-octahydrochromen-4a-yl butanoate
PubChem CID91141680
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name2,3,4,5,6,7,8,8a-octahydrochromen-4a-yl butanoate
SMILESCCCC(=O)OC12CCCCC1OCCC2
InChIInChI=1S/C13H22O3/c1-2-6-12(14)16-13-8-4-3-7-11(13)15-10-5-9-13/h11H,2-10H2,1H3
InChIKeyPBZFFMBJVCBYRU-UHFFFAOYSA-N
XLogP2.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6,7,8,8a-octahydrochromen-4a-yl butanoate?
The IUPAC name of 2,3,4,5,6,7,8,8a-octahydrochromen-4a-yl butanoate (CID 91141680) is 2,3,4,5,6,7,8,8a-octahydrochromen-4a-yl butanoate.
What is the SMILES notation for 2,3,4,5,6,7,8,8a-octahydrochromen-4a-yl butanoate?
The canonical SMILES for 2,3,4,5,6,7,8,8a-octahydrochromen-4a-yl butanoate is CCCC(=O)OC12CCCCC1OCCC2.
What is the InChIKey of 2,3,4,5,6,7,8,8a-octahydrochromen-4a-yl butanoate?
The InChIKey is PBZFFMBJVCBYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-2-6-12(14)16-13-8-4-3-7-11(13)15-10-5-9-13/h11H,2-10H2,1H3.
What are the key properties of 2,3,4,5,6,7,8,8a-octahydrochromen-4a-yl butanoate?
2,3,4,5,6,7,8,8a-octahydrochromen-4a-yl butanoate has a molecular weight of 226.32 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6,7,8,8a-octahydrochromen-4a-yl butanoate is sourced from PubChem (CID 91141680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).