(3-methyl-4-oxopentan-2-yl) 2-cyclohexa-1,5-dien-1-yl-2-methoxyacetate

C15H22O4 — CID 144634932

IUPAC(3-methyl-4-oxopentan-2-yl) 2-cyclohexa-1,5-dien-1-yl-2-methoxyacetate
SMILESCOC(C(=O)OC(C)C(C)C(C)=O)C1=CCCC=C1
InChIInChI=1S/C15H22O4/c1-10(11(2)16)12(3)19-15(17)14(18-4)13-8-6-5-7-9-13/h6,8-10,12,14H,5,7H2,1-4H3
InChIKeyJMTPLLMNXOJFLV-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.43
Rot. Bonds6

About (3-methyl-4-oxopentan-2-yl) 2-cyclohexa-1,5-dien-1-yl-2-methoxyacetate

(3-methyl-4-oxopentan-2-yl) 2-cyclohexa-1,5-dien-1-yl-2-methoxyacetate (PubChem CID 144634932) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3-methyl-4-oxopentan-2-yl) 2-cyclohexa-1,5-dien-1-yl-2-methoxyacetate.

Molecular Properties

Compound Name(3-methyl-4-oxopentan-2-yl) 2-cyclohexa-1,5-dien-1-yl-2-methoxyacetate
PubChem CID144634932
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(3-methyl-4-oxopentan-2-yl) 2-cyclohexa-1,5-dien-1-yl-2-methoxyacetate
SMILESCOC(C(=O)OC(C)C(C)C(C)=O)C1=CCCC=C1
InChIInChI=1S/C15H22O4/c1-10(11(2)16)12(3)19-15(17)14(18-4)13-8-6-5-7-9-13/h6,8-10,12,14H,5,7H2,1-4H3
InChIKeyJMTPLLMNXOJFLV-UHFFFAOYSA-N
XLogP2.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,5R)-5-acetyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] acetate
CID 10879166
methyl (2R,6S)-5-methyl-6-propan-2-yl-3,6-dihydro-2H-pyran-2-carboxylate
CID 134862553
[(2S,3S,6R)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134882491
[(2S,3R,6S)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134928855
[(2R,3R,6S)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134928856
[(2S,3S,6S)-3-acetyl-6-[3-[(3S,6R)-3-acetyloxy-3,6-dihydro-2H-pyran-6-yl]buta-1,3-dien-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134930928
[(2R,3R,6R)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134995492
[(2S,3R,6R)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134995705
2H-Pyran-2,2-dicarboxylic acid, 3,6-dihydro-6-methyl-, diethyl ester
CID 565728
2H-Pyran-2,2-dicarboxylic acid, 3,6-dihydro-3,6-dimethyl-, diethyl ester, trans-
CID 22215813
[5-acetyloxy-4-oxo-2-[(E)-prop-1-enyl]cyclopent-2-en-1-yl] acetate
CID 46192636
2H-Pyran-2,2-dicarboxylic acid, 3,6-dihydro-3,6-dimethyl-, diethyl ester, cis-
CID 91704153

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-oxopentan-2-yl) 2-cyclohexa-1,5-dien-1-yl-2-methoxyacetate?
The IUPAC name of (3-methyl-4-oxopentan-2-yl) 2-cyclohexa-1,5-dien-1-yl-2-methoxyacetate (CID 144634932) is (3-methyl-4-oxopentan-2-yl) 2-cyclohexa-1,5-dien-1-yl-2-methoxyacetate.
What is the SMILES notation for (3-methyl-4-oxopentan-2-yl) 2-cyclohexa-1,5-dien-1-yl-2-methoxyacetate?
The canonical SMILES for (3-methyl-4-oxopentan-2-yl) 2-cyclohexa-1,5-dien-1-yl-2-methoxyacetate is COC(C(=O)OC(C)C(C)C(C)=O)C1=CCCC=C1.
What is the InChIKey of (3-methyl-4-oxopentan-2-yl) 2-cyclohexa-1,5-dien-1-yl-2-methoxyacetate?
The InChIKey is JMTPLLMNXOJFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-10(11(2)16)12(3)19-15(17)14(18-4)13-8-6-5-7-9-13/h6,8-10,12,14H,5,7H2,1-4H3.
What are the key properties of (3-methyl-4-oxopentan-2-yl) 2-cyclohexa-1,5-dien-1-yl-2-methoxyacetate?
(3-methyl-4-oxopentan-2-yl) 2-cyclohexa-1,5-dien-1-yl-2-methoxyacetate has a molecular weight of 266.34 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-oxopentan-2-yl) 2-cyclohexa-1,5-dien-1-yl-2-methoxyacetate is sourced from PubChem (CID 144634932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).