2-ethyl-3-[2-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)ethenyl]hex-2-enoic acid

C23H36O5 — CID 173480232

IUPAC2-ethyl-3-[2-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)ethenyl]hex-2-enoic acid
SMILESCCCC(C=CC1(O)C(C)=CC2(CC1(C)C)OC(C)C(C)O2)=C(CC)C(=O)O
InChIInChI=1S/C23H36O5/c1-8-10-18(19(9-2)20(24)25)11-12-23(26)15(3)13-22(14-21(23,6)7)27-16(4)17(5)28-22/h11-13,16-17,26H,8-10,14H2,1-7H3,(H,24,25)
InChIKeyFZDKUVOBMQAYOP-UHFFFAOYSA-N
MW392.54 g/mol
LogP4.76
Rot. Bonds6

About 2-ethyl-3-[2-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)ethenyl]hex-2-enoic acid

2-ethyl-3-[2-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)ethenyl]hex-2-enoic acid (PubChem CID 173480232) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is 2-ethyl-3-[2-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)ethenyl]hex-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-3-[2-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)ethenyl]hex-2-enoic acid
PubChem CID173480232
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name2-ethyl-3-[2-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)ethenyl]hex-2-enoic acid
SMILESCCCC(C=CC1(O)C(C)=CC2(CC1(C)C)OC(C)C(C)O2)=C(CC)C(=O)O
InChIInChI=1S/C23H36O5/c1-8-10-18(19(9-2)20(24)25)11-12-23(26)15(3)13-22(14-21(23,6)7)27-16(4)17(5)28-22/h11-13,16-17,26H,8-10,14H2,1-7H3,(H,24,25)
InChIKeyFZDKUVOBMQAYOP-UHFFFAOYSA-N
XLogP4.76
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-3-(trifluoromethyl)penta-2,4-dienoate
CID 123152784
(Z)-3-ethyl-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-N-propylpent-2-en-4-ynamide
CID 86713152
2-ethyl-5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-3-methylpenta-2,4-dienoic acid
CID 173480239
ethyl 5-[8-hydroxy-2,3,7,9-tetramethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-(trifluoromethyl)pent-2-en-4-ynoate
CID 123803595
2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-one
CID 70873388
(2Z)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methyl-2-prop-2-ynylpenta-2,4-dienoic acid
CID 122703981
(Z)-2-ethyl-3-hydroxyhex-2-enoic acid
CID 173169828
propanoic acid;3,4,5-trimethylcyclohexa-1,5-diene-1,4-diol
CID 175041880
5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-2,3-dimethylpenta-2,4-dienoic acid
CID 173480212
methyl (2Z,4E)-5-[(8R,9R)-8-hydroxy-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienoate
CID 100938580
methyl (2Z,4E)-5-[(8R,9S)-8-hydroxy-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienoate
CID 100938586
(8R,9R)-8-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
CID 100938584

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[2-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)ethenyl]hex-2-enoic acid?
The IUPAC name of 2-ethyl-3-[2-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)ethenyl]hex-2-enoic acid (CID 173480232) is 2-ethyl-3-[2-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)ethenyl]hex-2-enoic acid.
What is the SMILES notation for 2-ethyl-3-[2-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)ethenyl]hex-2-enoic acid?
The canonical SMILES for 2-ethyl-3-[2-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)ethenyl]hex-2-enoic acid is CCCC(C=CC1(O)C(C)=CC2(CC1(C)C)OC(C)C(C)O2)=C(CC)C(=O)O.
What is the InChIKey of 2-ethyl-3-[2-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)ethenyl]hex-2-enoic acid?
The InChIKey is FZDKUVOBMQAYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O5/c1-8-10-18(19(9-2)20(24)25)11-12-23(26)15(3)13-22(14-21(23,6)7)27-16(4)17(5)28-22/h11-13,16-17,26H,8-10,14H2,1-7H3,(H,24,25).
What are the key properties of 2-ethyl-3-[2-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)ethenyl]hex-2-enoic acid?
2-ethyl-3-[2-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)ethenyl]hex-2-enoic acid has a molecular weight of 392.54 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[2-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)ethenyl]hex-2-enoic acid is sourced from PubChem (CID 173480232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).