2-ethoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one

C14H22O3 — CID 90112676

IUPAC2-ethoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCCOC1CC(C(C)C)C2=C(CCCC2=O)O1
InChIInChI=1S/C14H22O3/c1-4-16-13-8-10(9(2)3)14-11(15)6-5-7-12(14)17-13/h9-10,13H,4-8H2,1-3H3
InChIKeyRVFWRKDWZZPPLJ-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.05
Rot. Bonds3

About 2-ethoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one

2-ethoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one (PubChem CID 90112676) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-ethoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one.

Molecular Properties

Compound Name2-ethoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one
PubChem CID90112676
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name2-ethoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCCOC1CC(C(C)C)C2=C(CCCC2=O)O1
InChIInChI=1S/C14H22O3/c1-4-16-13-8-10(9(2)3)14-11(15)6-5-7-12(14)17-13/h9-10,13H,4-8H2,1-3H3
InChIKeyRVFWRKDWZZPPLJ-UHFFFAOYSA-N
XLogP3.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one?
The IUPAC name of 2-ethoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one (CID 90112676) is 2-ethoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one.
What is the SMILES notation for 2-ethoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one?
The canonical SMILES for 2-ethoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one is CCOC1CC(C(C)C)C2=C(CCCC2=O)O1.
What is the InChIKey of 2-ethoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one?
The InChIKey is RVFWRKDWZZPPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-4-16-13-8-10(9(2)3)14-11(15)6-5-7-12(14)17-13/h9-10,13H,4-8H2,1-3H3.
What are the key properties of 2-ethoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one?
2-ethoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one has a molecular weight of 238.33 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one is sourced from PubChem (CID 90112676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).