1-(5-ethyl-3,5-dihydroxycyclohexa-1,3-dien-1-yl)ethanone

C10H14O3 — CID 19913863

IUPAC1-(5-ethyl-3,5-dihydroxycyclohexa-1,3-dien-1-yl)ethanone
SMILESCCC1(O)C=C(O)C=C(C(C)=O)C1
InChIInChI=1S/C10H14O3/c1-3-10(13)5-8(7(2)11)4-9(12)6-10/h4,6,12-13H,3,5H2,1-2H3
InChIKeySYUKBESARMJCJK-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.49
Rot. Bonds2

About 1-(5-ethyl-3,5-dihydroxycyclohexa-1,3-dien-1-yl)ethanone

1-(5-ethyl-3,5-dihydroxycyclohexa-1,3-dien-1-yl)ethanone (PubChem CID 19913863) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1-(5-ethyl-3,5-dihydroxycyclohexa-1,3-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(5-ethyl-3,5-dihydroxycyclohexa-1,3-dien-1-yl)ethanone
PubChem CID19913863
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name1-(5-ethyl-3,5-dihydroxycyclohexa-1,3-dien-1-yl)ethanone
SMILESCCC1(O)C=C(O)C=C(C(C)=O)C1
InChIInChI=1S/C10H14O3/c1-3-10(13)5-8(7(2)11)4-9(12)6-10/h4,6,12-13H,3,5H2,1-2H3
InChIKeySYUKBESARMJCJK-UHFFFAOYSA-N
XLogP1.49
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-3,5-dihydroxycyclohexa-1,3-dien-1-yl)ethanone?
The IUPAC name of 1-(5-ethyl-3,5-dihydroxycyclohexa-1,3-dien-1-yl)ethanone (CID 19913863) is 1-(5-ethyl-3,5-dihydroxycyclohexa-1,3-dien-1-yl)ethanone.
What is the SMILES notation for 1-(5-ethyl-3,5-dihydroxycyclohexa-1,3-dien-1-yl)ethanone?
The canonical SMILES for 1-(5-ethyl-3,5-dihydroxycyclohexa-1,3-dien-1-yl)ethanone is CCC1(O)C=C(O)C=C(C(C)=O)C1.
What is the InChIKey of 1-(5-ethyl-3,5-dihydroxycyclohexa-1,3-dien-1-yl)ethanone?
The InChIKey is SYUKBESARMJCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-3-10(13)5-8(7(2)11)4-9(12)6-10/h4,6,12-13H,3,5H2,1-2H3.
What are the key properties of 1-(5-ethyl-3,5-dihydroxycyclohexa-1,3-dien-1-yl)ethanone?
1-(5-ethyl-3,5-dihydroxycyclohexa-1,3-dien-1-yl)ethanone has a molecular weight of 182.22 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-3,5-dihydroxycyclohexa-1,3-dien-1-yl)ethanone is sourced from PubChem (CID 19913863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).