4-hydroxy-4-[3-(hydroxymethyl)-5-(2-methylbut-2-enoyloxy)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl]-2-methylbut-2-enoic acid

C20H28O7 — CID 71283058

IUPAC4-hydroxy-4-[3-(hydroxymethyl)-5-(2-methylbut-2-enoyloxy)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl]-2-methylbut-2-enoic acid
SMILESCC=C(C)C(=O)OC1C=C(CO)C(=O)C(C(O)C=C(C)C(=O)O)C1C(C)C
InChIInChI=1S/C20H28O7/c1-6-11(4)20(26)27-15-8-13(9-21)18(23)17(16(15)10(2)3)14(22)7-12(5)19(24)25/h6-8,10,14-17,21-22H,9H2,1-5H3,(H,24,25)
InChIKeyAUNRLRGLZQGACU-UHFFFAOYSA-N
MW380.44 g/mol
LogP1.65
Rot. Bonds7

About 4-hydroxy-4-[3-(hydroxymethyl)-5-(2-methylbut-2-enoyloxy)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl]-2-methylbut-2-enoic acid

4-hydroxy-4-[3-(hydroxymethyl)-5-(2-methylbut-2-enoyloxy)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl]-2-methylbut-2-enoic acid (PubChem CID 71283058) has the molecular formula C20H28O7 and a molecular weight of 380.44 g/mol. Its IUPAC name is 4-hydroxy-4-[3-(hydroxymethyl)-5-(2-methylbut-2-enoyloxy)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-hydroxy-4-[3-(hydroxymethyl)-5-(2-methylbut-2-enoyloxy)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl]-2-methylbut-2-enoic acid
PubChem CID71283058
Molecular FormulaC20H28O7
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Name4-hydroxy-4-[3-(hydroxymethyl)-5-(2-methylbut-2-enoyloxy)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl]-2-methylbut-2-enoic acid
SMILESCC=C(C)C(=O)OC1C=C(CO)C(=O)C(C(O)C=C(C)C(=O)O)C1C(C)C
InChIInChI=1S/C20H28O7/c1-6-11(4)20(26)27-15-8-13(9-21)18(23)17(16(15)10(2)3)14(22)7-12(5)19(24)25/h6-8,10,14-17,21-22H,9H2,1-5H3,(H,24,25)
InChIKeyAUNRLRGLZQGACU-UHFFFAOYSA-N
XLogP1.65
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[3-(hydroxymethyl)-5-(2-methylbut-2-enoyloxy)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl]-2-methylbut-2-enoic acid?
The IUPAC name of 4-hydroxy-4-[3-(hydroxymethyl)-5-(2-methylbut-2-enoyloxy)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl]-2-methylbut-2-enoic acid (CID 71283058) is 4-hydroxy-4-[3-(hydroxymethyl)-5-(2-methylbut-2-enoyloxy)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl]-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-hydroxy-4-[3-(hydroxymethyl)-5-(2-methylbut-2-enoyloxy)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl]-2-methylbut-2-enoic acid?
The canonical SMILES for 4-hydroxy-4-[3-(hydroxymethyl)-5-(2-methylbut-2-enoyloxy)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl]-2-methylbut-2-enoic acid is CC=C(C)C(=O)OC1C=C(CO)C(=O)C(C(O)C=C(C)C(=O)O)C1C(C)C.
What is the InChIKey of 4-hydroxy-4-[3-(hydroxymethyl)-5-(2-methylbut-2-enoyloxy)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl]-2-methylbut-2-enoic acid?
The InChIKey is AUNRLRGLZQGACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O7/c1-6-11(4)20(26)27-15-8-13(9-21)18(23)17(16(15)10(2)3)14(22)7-12(5)19(24)25/h6-8,10,14-17,21-22H,9H2,1-5H3,(H,24,25).
What are the key properties of 4-hydroxy-4-[3-(hydroxymethyl)-5-(2-methylbut-2-enoyloxy)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl]-2-methylbut-2-enoic acid?
4-hydroxy-4-[3-(hydroxymethyl)-5-(2-methylbut-2-enoyloxy)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl]-2-methylbut-2-enoic acid has a molecular weight of 380.44 g/mol, XLogP of 1.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[3-(hydroxymethyl)-5-(2-methylbut-2-enoyloxy)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl]-2-methylbut-2-enoic acid is sourced from PubChem (CID 71283058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).