4-hydroxy-3-[3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzoic acid

C22H30O4 — CID 162898552

IUPAC4-hydroxy-3-[3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzoic acid
SMILESCC(=CCc1cc(C(=O)O)ccc1O)CC[C@@]1(C)[C@H](C)CCC(=O)[C@H]1C
InChIInChI=1S/C22H30O4/c1-14(5-7-17-13-18(21(25)26)8-10-20(17)24)11-12-22(4)15(2)6-9-19(23)16(22)3/h5,8,10,13,15-16,24H,6-7,9,11-12H2,1-4H3,(H,25,26)/t15-,16-,22+/m1/s1
InChIKeyXTHUWDOULQJWNT-MCFFVMPBSA-N
MW358.48 g/mol
LogP5.00
Rot. Bonds6

About 4-hydroxy-3-[3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzoic acid

4-hydroxy-3-[3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzoic acid (PubChem CID 162898552) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 4-hydroxy-3-[3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzoic acid.

Molecular Properties

Compound Name4-hydroxy-3-[3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzoic acid
PubChem CID162898552
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name4-hydroxy-3-[3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzoic acid
SMILESCC(=CCc1cc(C(=O)O)ccc1O)CC[C@@]1(C)[C@H](C)CCC(=O)[C@H]1C
InChIInChI=1S/C22H30O4/c1-14(5-7-17-13-18(21(25)26)8-10-20(17)24)11-12-22(4)15(2)6-9-19(23)16(22)3/h5,8,10,13,15-16,24H,6-7,9,11-12H2,1-4H3,(H,25,26)/t15-,16-,22+/m1/s1
InChIKeyXTHUWDOULQJWNT-MCFFVMPBSA-N
XLogP5.00
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.48
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzoic acid?
The IUPAC name of 4-hydroxy-3-[3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzoic acid (CID 162898552) is 4-hydroxy-3-[3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzoic acid.
What is the SMILES notation for 4-hydroxy-3-[3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzoic acid?
The canonical SMILES for 4-hydroxy-3-[3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzoic acid is CC(=CCc1cc(C(=O)O)ccc1O)CC[C@@]1(C)[C@H](C)CCC(=O)[C@H]1C.
What is the InChIKey of 4-hydroxy-3-[3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzoic acid?
The InChIKey is XTHUWDOULQJWNT-MCFFVMPBSA-N. The full InChI is InChI=1S/C22H30O4/c1-14(5-7-17-13-18(21(25)26)8-10-20(17)24)11-12-22(4)15(2)6-9-19(23)16(22)3/h5,8,10,13,15-16,24H,6-7,9,11-12H2,1-4H3,(H,25,26)/t15-,16-,22+/m1/s1.
What are the key properties of 4-hydroxy-3-[3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzoic acid?
4-hydroxy-3-[3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzoic acid has a molecular weight of 358.48 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzoic acid is sourced from PubChem (CID 162898552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).