1-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)-2-(4-methyl-3-oxopent-4-enyl)cyclohex-3-ene-1,2-dicarboxylic acid

C21H28O8 — CID 70603430

IUPAC1-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)-2-(4-methyl-3-oxopent-4-enyl)cyclohex-3-ene-1,2-dicarboxylic acid
SMILESC=C(C)C(=O)CCC1(C(=O)O)C=CCCC1(OCC(O)CC(=O)C(=C)C)C(=O)O
InChIInChI=1S/C21H28O8/c1-13(2)16(23)7-10-20(18(25)26)8-5-6-9-21(20,19(27)28)29-12-15(22)11-17(24)14(3)4/h5,8,15,22H,1,3,6-7,9-12H2,2,4H3,(H,25,26)(H,27,28)
InChIKeyXUBVUZLBJAVAKX-UHFFFAOYSA-N
MW408.45 g/mol
LogP2.07
Rot. Bonds12

About 1-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)-2-(4-methyl-3-oxopent-4-enyl)cyclohex-3-ene-1,2-dicarboxylic acid

1-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)-2-(4-methyl-3-oxopent-4-enyl)cyclohex-3-ene-1,2-dicarboxylic acid (PubChem CID 70603430) has the molecular formula C21H28O8 and a molecular weight of 408.45 g/mol. Its IUPAC name is 1-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)-2-(4-methyl-3-oxopent-4-enyl)cyclohex-3-ene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)-2-(4-methyl-3-oxopent-4-enyl)cyclohex-3-ene-1,2-dicarboxylic acid
PubChem CID70603430
Molecular FormulaC21H28O8
Molecular Weight408.45 g/mol
Exact Mass408.18
IUPAC Name1-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)-2-(4-methyl-3-oxopent-4-enyl)cyclohex-3-ene-1,2-dicarboxylic acid
SMILESC=C(C)C(=O)CCC1(C(=O)O)C=CCCC1(OCC(O)CC(=O)C(=C)C)C(=O)O
InChIInChI=1S/C21H28O8/c1-13(2)16(23)7-10-20(18(25)26)8-5-6-9-21(20,19(27)28)29-12-15(22)11-17(24)14(3)4/h5,8,15,22H,1,3,6-7,9-12H2,2,4H3,(H,25,26)(H,27,28)
InChIKeyXUBVUZLBJAVAKX-UHFFFAOYSA-N
XLogP2.07
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

1-prop-2-enoyloxy-2-propylcyclohex-3-ene-1,2-dicarboxylic acid
CID 150287390
5-hydroxy-6-methoxy-2-methylhex-1-en-3-one
CID 90779314
5-hydroxy-2-methyl-6-(4-phenylphenoxy)hex-1-en-3-one
CID 139744476
6-hydroxy-2,10-dimethylundeca-1,10-diene-3,9-dione
CID 159462931
benzene;bis(2-methylpent-1-en-3-one)
CID 160638485
1-(3-methylbut-3-enyl)cyclohexane-1-carboxylic acid
CID 114473263
3-(3-methylbut-3-enyl)oxolane-3-carboxylic acid
CID 114473272
3-(1-hydroxycyclopent-2-en-1-yl)propanoic acid
CID 66322335
1,2,2-trimethylcyclohex-3-ene-1-carboxylic acid
CID 90472881
1,2-bis(octadec-9-enyl)cyclohex-3-ene-1,2-dicarboxylic acid
CID 67572067
(Z)-2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-3-methylbut-2-enedioic acid
CID 88804644
10-methyl-9-oxoundec-10-enal
CID 173103991

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)-2-(4-methyl-3-oxopent-4-enyl)cyclohex-3-ene-1,2-dicarboxylic acid?
The IUPAC name of 1-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)-2-(4-methyl-3-oxopent-4-enyl)cyclohex-3-ene-1,2-dicarboxylic acid (CID 70603430) is 1-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)-2-(4-methyl-3-oxopent-4-enyl)cyclohex-3-ene-1,2-dicarboxylic acid.
What is the SMILES notation for 1-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)-2-(4-methyl-3-oxopent-4-enyl)cyclohex-3-ene-1,2-dicarboxylic acid?
The canonical SMILES for 1-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)-2-(4-methyl-3-oxopent-4-enyl)cyclohex-3-ene-1,2-dicarboxylic acid is C=C(C)C(=O)CCC1(C(=O)O)C=CCCC1(OCC(O)CC(=O)C(=C)C)C(=O)O.
What is the InChIKey of 1-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)-2-(4-methyl-3-oxopent-4-enyl)cyclohex-3-ene-1,2-dicarboxylic acid?
The InChIKey is XUBVUZLBJAVAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O8/c1-13(2)16(23)7-10-20(18(25)26)8-5-6-9-21(20,19(27)28)29-12-15(22)11-17(24)14(3)4/h5,8,15,22H,1,3,6-7,9-12H2,2,4H3,(H,25,26)(H,27,28).
What are the key properties of 1-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)-2-(4-methyl-3-oxopent-4-enyl)cyclohex-3-ene-1,2-dicarboxylic acid?
1-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)-2-(4-methyl-3-oxopent-4-enyl)cyclohex-3-ene-1,2-dicarboxylic acid has a molecular weight of 408.45 g/mol, XLogP of 2.07, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-5-methyl-4-oxohex-5-enoxy)-2-(4-methyl-3-oxopent-4-enyl)cyclohex-3-ene-1,2-dicarboxylic acid is sourced from PubChem (CID 70603430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).