bis(2-butoxycarbonylcyclohexane-1-carboxylic acid);bis(hydroxy(trimethyl)silane);titanium

C30H60O10Si2Ti — CID 155635723

IUPACbis(2-butoxycarbonylcyclohexane-1-carboxylic acid);bis(hydroxy(trimethyl)silane);titanium
SMILESCCCCOC(=O)C1CCCCC1C(=O)O.CCCCOC(=O)C1CCCCC1C(=O)O.C[Si](C)(C)O.C[Si](C)(C)O.[Ti]
InChIInChI=1S/2C12H20O4.2C3H10OSi.Ti/c2*1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14;2*1-5(2,3)4;/h2*9-10H,2-8H2,1H3,(H,13,14);2*4H,1-3H3;
InChIKeyPXYIOYARCLBBQH-UHFFFAOYSA-N
MW684.84 g/mol
LogP6.07
Rot. Bonds10

About bis(2-butoxycarbonylcyclohexane-1-carboxylic acid);bis(hydroxy(trimethyl)silane);titanium

bis(2-butoxycarbonylcyclohexane-1-carboxylic acid);bis(hydroxy(trimethyl)silane);titanium (PubChem CID 155635723) has the molecular formula C30H60O10Si2Ti and a molecular weight of 684.84 g/mol. Its IUPAC name is bis(2-butoxycarbonylcyclohexane-1-carboxylic acid);bis(hydroxy(trimethyl)silane);titanium.

Molecular Properties

Compound Namebis(2-butoxycarbonylcyclohexane-1-carboxylic acid);bis(hydroxy(trimethyl)silane);titanium
PubChem CID155635723
Molecular FormulaC30H60O10Si2Ti
Molecular Weight684.84 g/mol
Exact Mass684.32
IUPAC Namebis(2-butoxycarbonylcyclohexane-1-carboxylic acid);bis(hydroxy(trimethyl)silane);titanium
SMILESCCCCOC(=O)C1CCCCC1C(=O)O.CCCCOC(=O)C1CCCCC1C(=O)O.C[Si](C)(C)O.C[Si](C)(C)O.[Ti]
InChIInChI=1S/2C12H20O4.2C3H10OSi.Ti/c2*1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14;2*1-5(2,3)4;/h2*9-10H,2-8H2,1H3,(H,13,14);2*4H,1-3H3;
InChIKeyPXYIOYARCLBBQH-UHFFFAOYSA-N
XLogP6.07
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.84
LogP ≤ 56.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530
bis(2-butoxycarbonylcyclohexane-1-carboxylic acid);bis(hydroxy-dimethyl-(4-methylphenyl)silane);titanium
CID 162705609
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
cis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 7052272
1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 69474239
cis-1-O-butyl 2-O-(cyclohexylmethyl) (1R,2S)-cyclohexane-1,2-dicarboxylate
CID 124680446
cis-1-O-butyl 2-O-(cyclohexylmethyl) (1S,2R)-cyclohexane-1,2-dicarboxylate
CID 124680449
1-O-butyl 2-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate
CID 66983579
trans-(1R,2R)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid
CID 11903798
cis-(1R,2S)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid
CID 11903802
2-(3-propyloctoxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262598

Frequently Asked Questions

What is the IUPAC name of bis(2-butoxycarbonylcyclohexane-1-carboxylic acid);bis(hydroxy(trimethyl)silane);titanium?
The IUPAC name of bis(2-butoxycarbonylcyclohexane-1-carboxylic acid);bis(hydroxy(trimethyl)silane);titanium (CID 155635723) is bis(2-butoxycarbonylcyclohexane-1-carboxylic acid);bis(hydroxy(trimethyl)silane);titanium.
What is the SMILES notation for bis(2-butoxycarbonylcyclohexane-1-carboxylic acid);bis(hydroxy(trimethyl)silane);titanium?
The canonical SMILES for bis(2-butoxycarbonylcyclohexane-1-carboxylic acid);bis(hydroxy(trimethyl)silane);titanium is CCCCOC(=O)C1CCCCC1C(=O)O.CCCCOC(=O)C1CCCCC1C(=O)O.C[Si](C)(C)O.C[Si](C)(C)O.[Ti].
What is the InChIKey of bis(2-butoxycarbonylcyclohexane-1-carboxylic acid);bis(hydroxy(trimethyl)silane);titanium?
The InChIKey is PXYIOYARCLBBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H20O4.2C3H10OSi.Ti/c2*1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14;2*1-5(2,3)4;/h2*9-10H,2-8H2,1H3,(H,13,14);2*4H,1-3H3;.
What are the key properties of bis(2-butoxycarbonylcyclohexane-1-carboxylic acid);bis(hydroxy(trimethyl)silane);titanium?
bis(2-butoxycarbonylcyclohexane-1-carboxylic acid);bis(hydroxy(trimethyl)silane);titanium has a molecular weight of 684.84 g/mol, XLogP of 6.07, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butoxycarbonylcyclohexane-1-carboxylic acid);bis(hydroxy(trimethyl)silane);titanium is sourced from PubChem (CID 155635723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).