hydroxy(oxo)titanium;4-hydroxy-2,4,7-trimethyl-5-(2-methylprop-2-enoyl)octa-1,7-diene-3,6-dione

C15H21O6Ti — CID 21249519

IUPAChydroxy(oxo)titanium;4-hydroxy-2,4,7-trimethyl-5-(2-methylprop-2-enoyl)octa-1,7-diene-3,6-dione
SMILESC=C(C)C(=O)C(C(=O)C(=C)C)C(C)(O)C(=O)C(=C)C.O=[Ti]O
InChIInChI=1S/C15H20O4.H2O.O.Ti/c1-8(2)12(16)11(13(17)9(3)4)15(7,19)14(18)10(5)6;;;/h11,19H,1,3,5H2,2,4,6-7H3;1H2;;/q;;;+1/p-1
InChIKeyMBIVSQJNYRIRHB-UHFFFAOYSA-M
MW345.19 g/mol
LogP1.11
Rot. Bonds7

About hydroxy(oxo)titanium;4-hydroxy-2,4,7-trimethyl-5-(2-methylprop-2-enoyl)octa-1,7-diene-3,6-dione

hydroxy(oxo)titanium;4-hydroxy-2,4,7-trimethyl-5-(2-methylprop-2-enoyl)octa-1,7-diene-3,6-dione (PubChem CID 21249519) has the molecular formula C15H21O6Ti and a molecular weight of 345.19 g/mol. Its IUPAC name is hydroxy(oxo)titanium;4-hydroxy-2,4,7-trimethyl-5-(2-methylprop-2-enoyl)octa-1,7-diene-3,6-dione.

Molecular Properties

Compound Namehydroxy(oxo)titanium;4-hydroxy-2,4,7-trimethyl-5-(2-methylprop-2-enoyl)octa-1,7-diene-3,6-dione
PubChem CID21249519
Molecular FormulaC15H21O6Ti
Molecular Weight345.19 g/mol
Exact Mass345.08
IUPAC Namehydroxy(oxo)titanium;4-hydroxy-2,4,7-trimethyl-5-(2-methylprop-2-enoyl)octa-1,7-diene-3,6-dione
SMILESC=C(C)C(=O)C(C(=O)C(=C)C)C(C)(O)C(=O)C(=C)C.O=[Ti]O
InChIInChI=1S/C15H20O4.H2O.O.Ti/c1-8(2)12(16)11(13(17)9(3)4)15(7,19)14(18)10(5)6;;;/h11,19H,1,3,5H2,2,4,6-7H3;1H2;;/q;;;+1/p-1
InChIKeyMBIVSQJNYRIRHB-UHFFFAOYSA-M
XLogP1.11
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxy-5-methyl-2-(2-methylprop-2-enoyl)-4-oxohex-5-enal
CID 22461346
2,2,3,3,5-pentamethyl-4-oxohex-5-enoic acid
CID 118670942
1,1,1-trifluoro-3-methylbut-3-en-2-one
CID 15366138
2-bromo-4-methyl-3-oxopent-4-enal
CID 173102205
2,4-dimethyl-4-methylsulfonylpent-1-en-3-one
CID 115780896
4,5,6-trihydroxy-2,8-dimethylnona-1,8-diene-3,7-dione
CID 22245213
4-[hydroxy-[[1-hydroxy-2,4-dimethyl-2-(2-methylprop-2-enoyl)-3-oxopent-4-enyl]tetrasulfanyl]methyl]-2,4,6-trimethylhepta-1,6-diene-3,5-dione
CID 156761493
4-cyclopropyl-2-methylpent-1-en-3-one
CID 115780996
2-methylprop-2-enoate
CID 19005746
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
1-chloro-1,1-difluoro-3-methylbut-3-en-2-one
CID 112575087
4-ethyl-2-methylhex-1-en-3-one
CID 115780929

Frequently Asked Questions

What is the IUPAC name of hydroxy(oxo)titanium;4-hydroxy-2,4,7-trimethyl-5-(2-methylprop-2-enoyl)octa-1,7-diene-3,6-dione?
The IUPAC name of hydroxy(oxo)titanium;4-hydroxy-2,4,7-trimethyl-5-(2-methylprop-2-enoyl)octa-1,7-diene-3,6-dione (CID 21249519) is hydroxy(oxo)titanium;4-hydroxy-2,4,7-trimethyl-5-(2-methylprop-2-enoyl)octa-1,7-diene-3,6-dione.
What is the SMILES notation for hydroxy(oxo)titanium;4-hydroxy-2,4,7-trimethyl-5-(2-methylprop-2-enoyl)octa-1,7-diene-3,6-dione?
The canonical SMILES for hydroxy(oxo)titanium;4-hydroxy-2,4,7-trimethyl-5-(2-methylprop-2-enoyl)octa-1,7-diene-3,6-dione is C=C(C)C(=O)C(C(=O)C(=C)C)C(C)(O)C(=O)C(=C)C.O=[Ti]O.
What is the InChIKey of hydroxy(oxo)titanium;4-hydroxy-2,4,7-trimethyl-5-(2-methylprop-2-enoyl)octa-1,7-diene-3,6-dione?
The InChIKey is MBIVSQJNYRIRHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20O4.H2O.O.Ti/c1-8(2)12(16)11(13(17)9(3)4)15(7,19)14(18)10(5)6;;;/h11,19H,1,3,5H2,2,4,6-7H3;1H2;;/q;;;+1/p-1.
What are the key properties of hydroxy(oxo)titanium;4-hydroxy-2,4,7-trimethyl-5-(2-methylprop-2-enoyl)octa-1,7-diene-3,6-dione?
hydroxy(oxo)titanium;4-hydroxy-2,4,7-trimethyl-5-(2-methylprop-2-enoyl)octa-1,7-diene-3,6-dione has a molecular weight of 345.19 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy(oxo)titanium;4-hydroxy-2,4,7-trimethyl-5-(2-methylprop-2-enoyl)octa-1,7-diene-3,6-dione is sourced from PubChem (CID 21249519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).