bis(16-methylheptadecanoic acid);bis(16-methylheptadecan-1-one);oxotitanium(2+)

C72H142O7Ti — CID 87440316

IUPACbis(16-methylheptadecanoic acid);bis(16-methylheptadecan-1-one);oxotitanium(2+)
SMILESCC(C)CCCCCCCCCCCCCCC(=O)O.CC(C)CCCCCCCCCCCCCCC(=O)O.CC(C)CCCCCCCCCCCCCC[C-]=O.CC(C)CCCCCCCCCCCCCC[C-]=O.O=[Ti+2]
InChIInChI=1S/2C18H36O2.2C18H35O.O.Ti/c2*1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;2*1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19;;/h2*17H,3-16H2,1-2H3,(H,19,20);2*18H,3-16H2,1-2H3;;/q;;2*-1;;+2
InChIKeyHCHYOZFNKLSFBK-UHFFFAOYSA-N
MW1167.79 g/mol
LogP24.68
Rot. Bonds60

About bis(16-methylheptadecanoic acid);bis(16-methylheptadecan-1-one);oxotitanium(2+)

bis(16-methylheptadecanoic acid);bis(16-methylheptadecan-1-one);oxotitanium(2+) (PubChem CID 87440316) has the molecular formula C72H142O7Ti and a molecular weight of 1167.79 g/mol. Its IUPAC name is bis(16-methylheptadecanoic acid);bis(16-methylheptadecan-1-one);oxotitanium(2+).

Molecular Properties

Compound Namebis(16-methylheptadecanoic acid);bis(16-methylheptadecan-1-one);oxotitanium(2+)
PubChem CID87440316
Molecular FormulaC72H142O7Ti
Molecular Weight1167.79 g/mol
Exact Mass1167.02
IUPAC Namebis(16-methylheptadecanoic acid);bis(16-methylheptadecan-1-one);oxotitanium(2+)
SMILESCC(C)CCCCCCCCCCCCCCC(=O)O.CC(C)CCCCCCCCCCCCCCC(=O)O.CC(C)CCCCCCCCCCCCCC[C-]=O.CC(C)CCCCCCCCCCCCCC[C-]=O.O=[Ti+2]
InChIInChI=1S/2C18H36O2.2C18H35O.O.Ti/c2*1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;2*1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19;;/h2*17H,3-16H2,1-2H3,(H,19,20);2*18H,3-16H2,1-2H3;;/q;;2*-1;;+2
InChIKeyHCHYOZFNKLSFBK-UHFFFAOYSA-N
XLogP24.68
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds60
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001167.79
LogP ≤ 524.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

16-methylheptadecanoic acid;bis(16-methylheptadecan-1-one);oxotitanium(2+);propan-2-ol
CID 87061442
16-methylheptadecanoic acid
CID 87200881
methoxymethane;16-methylheptadecanoic acid
CID 175921970
azane;16-methylheptadecanoic acid
CID 161380406
8-methylnonanoic acid;zinc
CID 175431403
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
iron;6-methylheptanoic acid;7-methyloctanoic acid
CID 56844011
λ2-plumbane;6-methylheptanoic acid
CID 175289081
gadolinium;tris(6-methylheptanoic acid)
CID 176895771
6-methylheptanoic acid;vanadium
CID 174623955
12,17-dimethyloctadecanoic acid
CID 123475021
bis(octadecanoic acid);octadecan-1-one;oxotitanium(2+);propane
CID 87072788

Frequently Asked Questions

What is the IUPAC name of bis(16-methylheptadecanoic acid);bis(16-methylheptadecan-1-one);oxotitanium(2+)?
The IUPAC name of bis(16-methylheptadecanoic acid);bis(16-methylheptadecan-1-one);oxotitanium(2+) (CID 87440316) is bis(16-methylheptadecanoic acid);bis(16-methylheptadecan-1-one);oxotitanium(2+).
What is the SMILES notation for bis(16-methylheptadecanoic acid);bis(16-methylheptadecan-1-one);oxotitanium(2+)?
The canonical SMILES for bis(16-methylheptadecanoic acid);bis(16-methylheptadecan-1-one);oxotitanium(2+) is CC(C)CCCCCCCCCCCCCCC(=O)O.CC(C)CCCCCCCCCCCCCCC(=O)O.CC(C)CCCCCCCCCCCCCC[C-]=O.CC(C)CCCCCCCCCCCCCC[C-]=O.O=[Ti+2].
What is the InChIKey of bis(16-methylheptadecanoic acid);bis(16-methylheptadecan-1-one);oxotitanium(2+)?
The InChIKey is HCHYOZFNKLSFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H36O2.2C18H35O.O.Ti/c2*1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;2*1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19;;/h2*17H,3-16H2,1-2H3,(H,19,20);2*18H,3-16H2,1-2H3;;/q;;2*-1;;+2.
What are the key properties of bis(16-methylheptadecanoic acid);bis(16-methylheptadecan-1-one);oxotitanium(2+)?
bis(16-methylheptadecanoic acid);bis(16-methylheptadecan-1-one);oxotitanium(2+) has a molecular weight of 1167.79 g/mol, XLogP of 24.68, 60 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(16-methylheptadecanoic acid);bis(16-methylheptadecan-1-one);oxotitanium(2+) is sourced from PubChem (CID 87440316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).