2-ethoxy-7,7-dimethyl-4-propan-2-yl-3,4,6,8-tetrahydro-2H-chromen-5-one

C16H26O3 — CID 90112592

IUPAC2-ethoxy-7,7-dimethyl-4-propan-2-yl-3,4,6,8-tetrahydro-2H-chromen-5-one
SMILESCCOC1CC(C(C)C)C2=C(CC(C)(C)CC2=O)O1
InChIInChI=1S/C16H26O3/c1-6-18-14-7-11(10(2)3)15-12(17)8-16(4,5)9-13(15)19-14/h10-11,14H,6-9H2,1-5H3
InChIKeyGGUQZAITXFPOAJ-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.68
Rot. Bonds3

About 2-ethoxy-7,7-dimethyl-4-propan-2-yl-3,4,6,8-tetrahydro-2H-chromen-5-one

2-ethoxy-7,7-dimethyl-4-propan-2-yl-3,4,6,8-tetrahydro-2H-chromen-5-one (PubChem CID 90112592) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 2-ethoxy-7,7-dimethyl-4-propan-2-yl-3,4,6,8-tetrahydro-2H-chromen-5-one.

Molecular Properties

Compound Name2-ethoxy-7,7-dimethyl-4-propan-2-yl-3,4,6,8-tetrahydro-2H-chromen-5-one
PubChem CID90112592
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name2-ethoxy-7,7-dimethyl-4-propan-2-yl-3,4,6,8-tetrahydro-2H-chromen-5-one
SMILESCCOC1CC(C(C)C)C2=C(CC(C)(C)CC2=O)O1
InChIInChI=1S/C16H26O3/c1-6-18-14-7-11(10(2)3)15-12(17)8-16(4,5)9-13(15)19-14/h10-11,14H,6-9H2,1-5H3
InChIKeyGGUQZAITXFPOAJ-UHFFFAOYSA-N
XLogP3.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-7,7-dimethyl-4-propan-2-yl-3,4,6,8-tetrahydro-2H-chromen-5-one?
The IUPAC name of 2-ethoxy-7,7-dimethyl-4-propan-2-yl-3,4,6,8-tetrahydro-2H-chromen-5-one (CID 90112592) is 2-ethoxy-7,7-dimethyl-4-propan-2-yl-3,4,6,8-tetrahydro-2H-chromen-5-one.
What is the SMILES notation for 2-ethoxy-7,7-dimethyl-4-propan-2-yl-3,4,6,8-tetrahydro-2H-chromen-5-one?
The canonical SMILES for 2-ethoxy-7,7-dimethyl-4-propan-2-yl-3,4,6,8-tetrahydro-2H-chromen-5-one is CCOC1CC(C(C)C)C2=C(CC(C)(C)CC2=O)O1.
What is the InChIKey of 2-ethoxy-7,7-dimethyl-4-propan-2-yl-3,4,6,8-tetrahydro-2H-chromen-5-one?
The InChIKey is GGUQZAITXFPOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-6-18-14-7-11(10(2)3)15-12(17)8-16(4,5)9-13(15)19-14/h10-11,14H,6-9H2,1-5H3.
What are the key properties of 2-ethoxy-7,7-dimethyl-4-propan-2-yl-3,4,6,8-tetrahydro-2H-chromen-5-one?
2-ethoxy-7,7-dimethyl-4-propan-2-yl-3,4,6,8-tetrahydro-2H-chromen-5-one has a molecular weight of 266.38 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-7,7-dimethyl-4-propan-2-yl-3,4,6,8-tetrahydro-2H-chromen-5-one is sourced from PubChem (CID 90112592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).