(4-oxo-2,3,3a,6a-tetrahydro-1H-pentalen-1-yl) acetate

C10H12O3 — CID 14044849

IUPAC(4-oxo-2,3,3a,6a-tetrahydro-1H-pentalen-1-yl) acetate
SMILESCC(=O)OC1CCC2C(=O)C=CC12
InChIInChI=1S/C10H12O3/c1-6(11)13-10-5-3-7-8(10)2-4-9(7)12/h2,4,7-8,10H,3,5H2,1H3
InChIKeyNTHGKKCXMZFSSM-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.08
Rot. Bonds1

About (4-oxo-2,3,3a,6a-tetrahydro-1H-pentalen-1-yl) acetate

(4-oxo-2,3,3a,6a-tetrahydro-1H-pentalen-1-yl) acetate (PubChem CID 14044849) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (4-oxo-2,3,3a,6a-tetrahydro-1H-pentalen-1-yl) acetate.

Molecular Properties

Compound Name(4-oxo-2,3,3a,6a-tetrahydro-1H-pentalen-1-yl) acetate
PubChem CID14044849
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(4-oxo-2,3,3a,6a-tetrahydro-1H-pentalen-1-yl) acetate
SMILESCC(=O)OC1CCC2C(=O)C=CC12
InChIInChI=1S/C10H12O3/c1-6(11)13-10-5-3-7-8(10)2-4-9(7)12/h2,4,7-8,10H,3,5H2,1H3
InChIKeyNTHGKKCXMZFSSM-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R,3R,3aS,4Z,8S,9E,11R,12aS)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,3a,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate
CID 145975977
(3aR,4S,6aS)-4-[(Z)-pent-2-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 101413654
(3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one
CID 11389748
(3aR,4R,6aR)-4-(4-fluoro-4-methyl-3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70558945
4-[(E)-4-fluoro-4-methyl-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70558947
(3aR,4R,6aR)-4-(4-fluoro-3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 88734436
4-[(E)-4-fluoro-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 88734437
4-(4,4-Difluoro-3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 123636657
[(3aR,4R,5R,6aS)-2-oxo-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 101528217
(3E,7S,11E,13S,15S)-15-methoxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-diene-2,5-dione
CID 134930092
(3aS,4S,6aR)-4-[(Z)-pent-2-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11116921
[(1R,3aS,6aS)-4-oxo-2,3,3a,6a-tetrahydro-1H-pentalen-1-yl] acetate
CID 14044850

Frequently Asked Questions

What is the IUPAC name of (4-oxo-2,3,3a,6a-tetrahydro-1H-pentalen-1-yl) acetate?
The IUPAC name of (4-oxo-2,3,3a,6a-tetrahydro-1H-pentalen-1-yl) acetate (CID 14044849) is (4-oxo-2,3,3a,6a-tetrahydro-1H-pentalen-1-yl) acetate.
What is the SMILES notation for (4-oxo-2,3,3a,6a-tetrahydro-1H-pentalen-1-yl) acetate?
The canonical SMILES for (4-oxo-2,3,3a,6a-tetrahydro-1H-pentalen-1-yl) acetate is CC(=O)OC1CCC2C(=O)C=CC12.
What is the InChIKey of (4-oxo-2,3,3a,6a-tetrahydro-1H-pentalen-1-yl) acetate?
The InChIKey is NTHGKKCXMZFSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-6(11)13-10-5-3-7-8(10)2-4-9(7)12/h2,4,7-8,10H,3,5H2,1H3.
What are the key properties of (4-oxo-2,3,3a,6a-tetrahydro-1H-pentalen-1-yl) acetate?
(4-oxo-2,3,3a,6a-tetrahydro-1H-pentalen-1-yl) acetate has a molecular weight of 180.20 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-2,3,3a,6a-tetrahydro-1H-pentalen-1-yl) acetate is sourced from PubChem (CID 14044849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).