ethanol;1-ethenoxybutane;titanium

C12H29O4Ti- — CID 142734856

IUPACethanol;1-ethenoxybutane;titanium
SMILESC=COCCC[CH2-].CCO.CCO.CCO.[Ti]
InChIInChI=1S/C6H11O.3C2H6O.Ti/c1-3-5-6-7-4-2;3*1-2-3;/h4H,1-3,5-6H2;3*3H,2H2,1H3;/q-1;;;;
InChIKeyRYYKZCMBMWHSRZ-UHFFFAOYSA-N
MW285.23 g/mol
LogP1.75
Rot. Bonds4

About ethanol;1-ethenoxybutane;titanium

ethanol;1-ethenoxybutane;titanium (PubChem CID 142734856) has the molecular formula C12H29O4Ti- and a molecular weight of 285.23 g/mol. Its IUPAC name is ethanol;1-ethenoxybutane;titanium.

Molecular Properties

Compound Nameethanol;1-ethenoxybutane;titanium
PubChem CID142734856
Molecular FormulaC12H29O4Ti-
Molecular Weight285.23 g/mol
Exact Mass285.16
IUPAC Nameethanol;1-ethenoxybutane;titanium
SMILESC=COCCC[CH2-].CCO.CCO.CCO.[Ti]
InChIInChI=1S/C6H11O.3C2H6O.Ti/c1-3-5-6-7-4-2;3*1-2-3;/h4H,1-3,5-6H2;3*3H,2H2,1H3;/q-1;;;;
InChIKeyRYYKZCMBMWHSRZ-UHFFFAOYSA-N
XLogP1.75
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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CID 174885863
1,4-bis(ethenoxy)butane;butane
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4-ethenoxybutan-1-ol;ethenoxyethane
CID 175259302
1-ethenoxybutane;hydrate
CID 174447139
1-ethenoxytriacontane
CID 14647805
14-ethenoxytetradecan-1-ol
CID 139931182
1,9-bis(ethenoxy)nonane
CID 21044784
1,16-bis(ethenoxy)hexadecane
CID 19877850
(E)-but-2-enedioic acid;1-ethenoxybutane
CID 18004020
1-ethenoxy-3-methoxypropane
CID 22058891
bis(4-ethenoxybutoxy)-ethoxy-hydroxysilane
CID 88505819
acetic acid;2-ethenoxyethanol
CID 71400985

Frequently Asked Questions

What is the IUPAC name of ethanol;1-ethenoxybutane;titanium?
The IUPAC name of ethanol;1-ethenoxybutane;titanium (CID 142734856) is ethanol;1-ethenoxybutane;titanium.
What is the SMILES notation for ethanol;1-ethenoxybutane;titanium?
The canonical SMILES for ethanol;1-ethenoxybutane;titanium is C=COCCC[CH2-].CCO.CCO.CCO.[Ti].
What is the InChIKey of ethanol;1-ethenoxybutane;titanium?
The InChIKey is RYYKZCMBMWHSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O.3C2H6O.Ti/c1-3-5-6-7-4-2;3*1-2-3;/h4H,1-3,5-6H2;3*3H,2H2,1H3;/q-1;;;;.
What are the key properties of ethanol;1-ethenoxybutane;titanium?
ethanol;1-ethenoxybutane;titanium has a molecular weight of 285.23 g/mol, XLogP of 1.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;1-ethenoxybutane;titanium is sourced from PubChem (CID 142734856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).