(E)-4-hydroxy-3-methyl-6-oxo-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)hex-2-enoic acid

C22H30O4 — CID 18939095

IUPAC(E)-4-hydroxy-3-methyl-6-oxo-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)hex-2-enoic acid
SMILESC/C(=C\C(=O)O)C(O)CC(=O)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C22H30O4/c1-13-9-16-17(22(5,6)8-7-21(16,3)4)11-15(13)19(24)12-18(23)14(2)10-20(25)26/h9-11,18,23H,7-8,12H2,1-6H3,(H,25,26)/b14-10+
InChIKeyUUFJVCVULROMKB-GXDHUFHOSA-N
MW358.48 g/mol
LogP4.31
Rot. Bonds5

About (E)-4-hydroxy-3-methyl-6-oxo-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)hex-2-enoic acid

(E)-4-hydroxy-3-methyl-6-oxo-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)hex-2-enoic acid (PubChem CID 18939095) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is (E)-4-hydroxy-3-methyl-6-oxo-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)hex-2-enoic acid.

Molecular Properties

Compound Name(E)-4-hydroxy-3-methyl-6-oxo-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)hex-2-enoic acid
PubChem CID18939095
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name(E)-4-hydroxy-3-methyl-6-oxo-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)hex-2-enoic acid
SMILESC/C(=C\C(=O)O)C(O)CC(=O)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C22H30O4/c1-13-9-16-17(22(5,6)8-7-21(16,3)4)11-15(13)19(24)12-18(23)14(2)10-20(25)26/h9-11,18,23H,7-8,12H2,1-6H3,(H,25,26)/b14-10+
InChIKeyUUFJVCVULROMKB-GXDHUFHOSA-N
XLogP4.31
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (E)-4-hydroxy-3-methyl-6-oxo-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)hex-2-enoic acid?
The IUPAC name of (E)-4-hydroxy-3-methyl-6-oxo-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)hex-2-enoic acid (CID 18939095) is (E)-4-hydroxy-3-methyl-6-oxo-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)hex-2-enoic acid.
What is the SMILES notation for (E)-4-hydroxy-3-methyl-6-oxo-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)hex-2-enoic acid?
The canonical SMILES for (E)-4-hydroxy-3-methyl-6-oxo-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)hex-2-enoic acid is C/C(=C\C(=O)O)C(O)CC(=O)c1cc2c(cc1C)C(C)(C)CCC2(C)C.
What is the InChIKey of (E)-4-hydroxy-3-methyl-6-oxo-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)hex-2-enoic acid?
The InChIKey is UUFJVCVULROMKB-GXDHUFHOSA-N. The full InChI is InChI=1S/C22H30O4/c1-13-9-16-17(22(5,6)8-7-21(16,3)4)11-15(13)19(24)12-18(23)14(2)10-20(25)26/h9-11,18,23H,7-8,12H2,1-6H3,(H,25,26)/b14-10+.
What are the key properties of (E)-4-hydroxy-3-methyl-6-oxo-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)hex-2-enoic acid?
(E)-4-hydroxy-3-methyl-6-oxo-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)hex-2-enoic acid has a molecular weight of 358.48 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxy-3-methyl-6-oxo-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)hex-2-enoic acid is sourced from PubChem (CID 18939095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).