acetic acid;2,2-di(propan-2-yloxy)acetic acid;titanium

C12H24O8Ti — CID 172768104

IUPACacetic acid;2,2-di(propan-2-yloxy)acetic acid;titanium
SMILESCC(=O)O.CC(=O)O.CC(C)OC(OC(C)C)C(=O)O.[Ti]
InChIInChI=1S/C8H16O4.2C2H4O2.Ti/c1-5(2)11-8(7(9)10)12-6(3)4;2*1-2(3)4;/h5-6,8H,1-4H3,(H,9,10);2*1H3,(H,3,4);
InChIKeyGPVYXKFLVRCERE-UHFFFAOYSA-N
MW344.18 g/mol
LogP1.43
Rot. Bonds5

About acetic acid;2,2-di(propan-2-yloxy)acetic acid;titanium

acetic acid;2,2-di(propan-2-yloxy)acetic acid;titanium (PubChem CID 172768104) has the molecular formula C12H24O8Ti and a molecular weight of 344.18 g/mol. Its IUPAC name is acetic acid;2,2-di(propan-2-yloxy)acetic acid;titanium.

Molecular Properties

Compound Nameacetic acid;2,2-di(propan-2-yloxy)acetic acid;titanium
PubChem CID172768104
Molecular FormulaC12H24O8Ti
Molecular Weight344.18 g/mol
Exact Mass344.10
IUPAC Nameacetic acid;2,2-di(propan-2-yloxy)acetic acid;titanium
SMILESCC(=O)O.CC(=O)O.CC(C)OC(OC(C)C)C(=O)O.[Ti]
InChIInChI=1S/C8H16O4.2C2H4O2.Ti/c1-5(2)11-8(7(9)10)12-6(3)4;2*1-2(3)4;/h5-6,8H,1-4H3,(H,9,10);2*1H3,(H,3,4);
InChIKeyGPVYXKFLVRCERE-UHFFFAOYSA-N
XLogP1.43
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.18
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 156757405
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CID 87112640
acetic acid;(2S)-2-aminopropanoic acid
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(2S)-2-acetyloxypropanoic acid
CID 6326324
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CID 163897744

Frequently Asked Questions

What is the IUPAC name of acetic acid;2,2-di(propan-2-yloxy)acetic acid;titanium?
The IUPAC name of acetic acid;2,2-di(propan-2-yloxy)acetic acid;titanium (CID 172768104) is acetic acid;2,2-di(propan-2-yloxy)acetic acid;titanium.
What is the SMILES notation for acetic acid;2,2-di(propan-2-yloxy)acetic acid;titanium?
The canonical SMILES for acetic acid;2,2-di(propan-2-yloxy)acetic acid;titanium is CC(=O)O.CC(=O)O.CC(C)OC(OC(C)C)C(=O)O.[Ti].
What is the InChIKey of acetic acid;2,2-di(propan-2-yloxy)acetic acid;titanium?
The InChIKey is GPVYXKFLVRCERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4.2C2H4O2.Ti/c1-5(2)11-8(7(9)10)12-6(3)4;2*1-2(3)4;/h5-6,8H,1-4H3,(H,9,10);2*1H3,(H,3,4);.
What are the key properties of acetic acid;2,2-di(propan-2-yloxy)acetic acid;titanium?
acetic acid;2,2-di(propan-2-yloxy)acetic acid;titanium has a molecular weight of 344.18 g/mol, XLogP of 1.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2,2-di(propan-2-yloxy)acetic acid;titanium is sourced from PubChem (CID 172768104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).