tetrakis(butan-1-ol);methanol;methyl 2-methylprop-2-enoate;4-phenylbutan-1-ol;4-phenylbutyl 2-methylprop-2-enoate;titanium

C46H84O10Ti — CID 158019105

IUPACtetrakis(butan-1-ol);methanol;methyl 2-methylprop-2-enoate;4-phenylbutan-1-ol;4-phenylbutyl 2-methylprop-2-enoate;titanium
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCCCCc1ccccc1.CCCCO.CCCCO.CCCCO.CCCCO.CO.OCCCCc1ccccc1.[Ti]
InChIInChI=1S/C14H18O2.C10H14O.C5H8O2.4C4H10O.CH4O.Ti/c1-12(2)14(15)16-11-7-6-10-13-8-4-3-5-9-13;11-9-5-4-8-10-6-2-1-3-7-10;1-4(2)5(6)7-3;4*1-2-3-4-5;1-2;/h3-5,8-9H,1,6-7,10-11H2,2H3;1-3,6-7,11H,4-5,8-9H2;1H2,2-3H3;4*5H,2-4H2,1H3;2H,1H3;
InChIKeyHXKJANCMTVLYKS-UHFFFAOYSA-N
MW845.03 g/mol
LogP8.59
Rot. Bonds19

About tetrakis(butan-1-ol);methanol;methyl 2-methylprop-2-enoate;4-phenylbutan-1-ol;4-phenylbutyl 2-methylprop-2-enoate;titanium

tetrakis(butan-1-ol);methanol;methyl 2-methylprop-2-enoate;4-phenylbutan-1-ol;4-phenylbutyl 2-methylprop-2-enoate;titanium (PubChem CID 158019105) has the molecular formula C46H84O10Ti and a molecular weight of 845.03 g/mol. Its IUPAC name is tetrakis(butan-1-ol);methanol;methyl 2-methylprop-2-enoate;4-phenylbutan-1-ol;4-phenylbutyl 2-methylprop-2-enoate;titanium.

Molecular Properties

Compound Nametetrakis(butan-1-ol);methanol;methyl 2-methylprop-2-enoate;4-phenylbutan-1-ol;4-phenylbutyl 2-methylprop-2-enoate;titanium
PubChem CID158019105
Molecular FormulaC46H84O10Ti
Molecular Weight845.03 g/mol
Exact Mass844.55
IUPAC Nametetrakis(butan-1-ol);methanol;methyl 2-methylprop-2-enoate;4-phenylbutan-1-ol;4-phenylbutyl 2-methylprop-2-enoate;titanium
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCCCCc1ccccc1.CCCCO.CCCCO.CCCCO.CCCCO.CO.OCCCCc1ccccc1.[Ti]
InChIInChI=1S/C14H18O2.C10H14O.C5H8O2.4C4H10O.CH4O.Ti/c1-12(2)14(15)16-11-7-6-10-13-8-4-3-5-9-13;11-9-5-4-8-10-6-2-1-3-7-10;1-4(2)5(6)7-3;4*1-2-3-4-5;1-2;/h3-5,8-9H,1,6-7,10-11H2,2H3;1-3,6-7,11H,4-5,8-9H2;1H2,2-3H3;4*5H,2-4H2,1H3;2H,1H3;
InChIKeyHXKJANCMTVLYKS-UHFFFAOYSA-N
XLogP8.59
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.03
LogP ≤ 58.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
CID 175978198
CID 175978198
butan-1-ol;heptyl 2-methylprop-2-enoate
CID 118690093
benzyl 2-methylprop-2-enoate;furan-2,5-dione;tetradecan-1-ol;tetradecyl 2-methylprop-2-enoate
CID 175471181
benzene;pentyl 2-methylprop-2-enoate
CID 174465726
4-[5-(2-methylprop-2-enoyloxy)pentyl]benzoic acid
CID 155394997
4-pyridin-4-ylbutyl 2-methylprop-2-enoate
CID 139844492
dodecyl 2-methylprop-2-enoate;4-hydroxy-2-methylidenebutanoic acid;methyl 2-methylprop-2-enoate
CID 88758994
hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate
CID 90169594
1-O-hexadecyl 2-O-(2-phenylethyl) oxalate
CID 6421916
4-heptoxybutylbenzene;octane;4-phenylbutan-1-ol
CID 157211945
heptyl 7-phenylheptyl carbonate
CID 67251382

Frequently Asked Questions

What is the IUPAC name of tetrakis(butan-1-ol);methanol;methyl 2-methylprop-2-enoate;4-phenylbutan-1-ol;4-phenylbutyl 2-methylprop-2-enoate;titanium?
The IUPAC name of tetrakis(butan-1-ol);methanol;methyl 2-methylprop-2-enoate;4-phenylbutan-1-ol;4-phenylbutyl 2-methylprop-2-enoate;titanium (CID 158019105) is tetrakis(butan-1-ol);methanol;methyl 2-methylprop-2-enoate;4-phenylbutan-1-ol;4-phenylbutyl 2-methylprop-2-enoate;titanium.
What is the SMILES notation for tetrakis(butan-1-ol);methanol;methyl 2-methylprop-2-enoate;4-phenylbutan-1-ol;4-phenylbutyl 2-methylprop-2-enoate;titanium?
The canonical SMILES for tetrakis(butan-1-ol);methanol;methyl 2-methylprop-2-enoate;4-phenylbutan-1-ol;4-phenylbutyl 2-methylprop-2-enoate;titanium is C=C(C)C(=O)OC.C=C(C)C(=O)OCCCCc1ccccc1.CCCCO.CCCCO.CCCCO.CCCCO.CO.OCCCCc1ccccc1.[Ti].
What is the InChIKey of tetrakis(butan-1-ol);methanol;methyl 2-methylprop-2-enoate;4-phenylbutan-1-ol;4-phenylbutyl 2-methylprop-2-enoate;titanium?
The InChIKey is HXKJANCMTVLYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2.C10H14O.C5H8O2.4C4H10O.CH4O.Ti/c1-12(2)14(15)16-11-7-6-10-13-8-4-3-5-9-13;11-9-5-4-8-10-6-2-1-3-7-10;1-4(2)5(6)7-3;4*1-2-3-4-5;1-2;/h3-5,8-9H,1,6-7,10-11H2,2H3;1-3,6-7,11H,4-5,8-9H2;1H2,2-3H3;4*5H,2-4H2,1H3;2H,1H3;.
What are the key properties of tetrakis(butan-1-ol);methanol;methyl 2-methylprop-2-enoate;4-phenylbutan-1-ol;4-phenylbutyl 2-methylprop-2-enoate;titanium?
tetrakis(butan-1-ol);methanol;methyl 2-methylprop-2-enoate;4-phenylbutan-1-ol;4-phenylbutyl 2-methylprop-2-enoate;titanium has a molecular weight of 845.03 g/mol, XLogP of 8.59, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(butan-1-ol);methanol;methyl 2-methylprop-2-enoate;4-phenylbutan-1-ol;4-phenylbutyl 2-methylprop-2-enoate;titanium is sourced from PubChem (CID 158019105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).