5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid;3-(3-trimethoxysilylpropoxy)propan-1-ol

C18H34O9Si — CID 87979123

IUPAC5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid;3-(3-trimethoxysilylpropoxy)propan-1-ol
SMILESC=C(CC=C(C)C(=O)O)C(=O)OC.CO[Si](CCCOCCCO)(OC)OC
InChIInChI=1S/C9H22O5Si.C9H12O4/c1-11-15(12-2,13-3)9-5-8-14-7-4-6-10;1-6(8(10)11)4-5-7(2)9(12)13-3/h10H,4-9H2,1-3H3;4H,2,5H2,1,3H3,(H,10,11)
InChIKeyRLCPXZIARNHUMU-UHFFFAOYSA-N
MW422.55 g/mol
LogP1.79
Rot. Bonds14

About 5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid;3-(3-trimethoxysilylpropoxy)propan-1-ol

5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid;3-(3-trimethoxysilylpropoxy)propan-1-ol (PubChem CID 87979123) has the molecular formula C18H34O9Si and a molecular weight of 422.55 g/mol. Its IUPAC name is 5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid;3-(3-trimethoxysilylpropoxy)propan-1-ol.

Molecular Properties

Compound Name5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid;3-(3-trimethoxysilylpropoxy)propan-1-ol
PubChem CID87979123
Molecular FormulaC18H34O9Si
Molecular Weight422.55 g/mol
Exact Mass422.20
IUPAC Name5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid;3-(3-trimethoxysilylpropoxy)propan-1-ol
SMILESC=C(CC=C(C)C(=O)O)C(=O)OC.CO[Si](CCCOCCCO)(OC)OC
InChIInChI=1S/C9H22O5Si.C9H12O4/c1-11-15(12-2,13-3)9-5-8-14-7-4-6-10;1-6(8(10)11)4-5-7(2)9(12)13-3/h10H,4-9H2,1-3H3;4H,2,5H2,1,3H3,(H,10,11)
InChIKeyRLCPXZIARNHUMU-UHFFFAOYSA-N
XLogP1.79
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid;3-(3-trimethoxysilylpropoxy)propan-1-ol?
The IUPAC name of 5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid;3-(3-trimethoxysilylpropoxy)propan-1-ol (CID 87979123) is 5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid;3-(3-trimethoxysilylpropoxy)propan-1-ol.
What is the SMILES notation for 5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid;3-(3-trimethoxysilylpropoxy)propan-1-ol?
The canonical SMILES for 5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid;3-(3-trimethoxysilylpropoxy)propan-1-ol is C=C(CC=C(C)C(=O)O)C(=O)OC.CO[Si](CCCOCCCO)(OC)OC.
What is the InChIKey of 5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid;3-(3-trimethoxysilylpropoxy)propan-1-ol?
The InChIKey is RLCPXZIARNHUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22O5Si.C9H12O4/c1-11-15(12-2,13-3)9-5-8-14-7-4-6-10;1-6(8(10)11)4-5-7(2)9(12)13-3/h10H,4-9H2,1-3H3;4H,2,5H2,1,3H3,(H,10,11).
What are the key properties of 5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid;3-(3-trimethoxysilylpropoxy)propan-1-ol?
5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid;3-(3-trimethoxysilylpropoxy)propan-1-ol has a molecular weight of 422.55 g/mol, XLogP of 1.79, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid;3-(3-trimethoxysilylpropoxy)propan-1-ol is sourced from PubChem (CID 87979123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).