1,2-dimethoxybutane;1,4-dimethoxybutane;bis(1,2-dimethoxyethane);bis(1,2-dimethoxypropane);methane;2-[2-(6-methoxyhexanoyloxy)ethoxy]ethyl 6-methoxyhexanoate

C53H126O19 — CID 160528012

IUPAC1,2-dimethoxybutane;1,4-dimethoxybutane;bis(1,2-dimethoxyethane);bis(1,2-dimethoxypropane);methane;2-[2-(6-methoxyhexanoyloxy)ethoxy]ethyl 6-methoxyhexanoate
SMILESC.C.C.C.C.CCC(COC)OC.COCC(C)OC.COCC(C)OC.COCCCCCC(=O)OCCOCCOC(=O)CCCCCOC.COCCCCOC.COCCOC.COCCOC
InChIInChI=1S/C18H34O7.2C6H14O2.2C5H12O2.2C4H10O2.5CH4/c1-21-11-7-3-5-9-17(19)24-15-13-23-14-16-25-18(20)10-6-4-8-12-22-2;1-7-5-3-4-6-8-2;1-4-6(8-3)5-7-2;2*1-5(7-3)4-6-2;2*1-5-3-4-6-2;;;;;/h3-16H2,1-2H3;3-6H2,1-2H3;6H,4-5H2,1-3H3;2*5H,4H2,1-3H3;2*3-4H2,1-2H3;5*1H4
InChIKeyQVDXQHNZCCMWOG-UHFFFAOYSA-N
MW1067.57 g/mol
LogP9.69
Rot. Bonds39

About 1,2-dimethoxybutane;1,4-dimethoxybutane;bis(1,2-dimethoxyethane);bis(1,2-dimethoxypropane);methane;2-[2-(6-methoxyhexanoyloxy)ethoxy]ethyl 6-methoxyhexanoate

1,2-dimethoxybutane;1,4-dimethoxybutane;bis(1,2-dimethoxyethane);bis(1,2-dimethoxypropane);methane;2-[2-(6-methoxyhexanoyloxy)ethoxy]ethyl 6-methoxyhexanoate (PubChem CID 160528012) has the molecular formula C53H126O19 and a molecular weight of 1067.57 g/mol. Its IUPAC name is 1,2-dimethoxybutane;1,4-dimethoxybutane;bis(1,2-dimethoxyethane);bis(1,2-dimethoxypropane);methane;2-[2-(6-methoxyhexanoyloxy)ethoxy]ethyl 6-methoxyhexanoate.

Molecular Properties

Compound Name1,2-dimethoxybutane;1,4-dimethoxybutane;bis(1,2-dimethoxyethane);bis(1,2-dimethoxypropane);methane;2-[2-(6-methoxyhexanoyloxy)ethoxy]ethyl 6-methoxyhexanoate
PubChem CID160528012
Molecular FormulaC53H126O19
Molecular Weight1067.57 g/mol
Exact Mass1066.89
IUPAC Name1,2-dimethoxybutane;1,4-dimethoxybutane;bis(1,2-dimethoxyethane);bis(1,2-dimethoxypropane);methane;2-[2-(6-methoxyhexanoyloxy)ethoxy]ethyl 6-methoxyhexanoate
SMILESC.C.C.C.C.CCC(COC)OC.COCC(C)OC.COCC(C)OC.COCCCCCC(=O)OCCOCCOC(=O)CCCCCOC.COCCCCOC.COCCOC.COCCOC
InChIInChI=1S/C18H34O7.2C6H14O2.2C5H12O2.2C4H10O2.5CH4/c1-21-11-7-3-5-9-17(19)24-15-13-23-14-16-25-18(20)10-6-4-8-12-22-2;1-7-5-3-4-6-8-2;1-4-6(8-3)5-7-2;2*1-5(7-3)4-6-2;2*1-5-3-4-6-2;;;;;/h3-16H2,1-2H3;3-6H2,1-2H3;6H,4-5H2,1-3H3;2*5H,4H2,1-3H3;2*3-4H2,1-2H3;5*1H4
InChIKeyQVDXQHNZCCMWOG-UHFFFAOYSA-N
XLogP9.69
TPSA191.05 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds39
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001067.57
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 1,2-dimethoxybutane;1,4-dimethoxybutane;bis(1,2-dimethoxyethane);bis(1,2-dimethoxypropane);methane;2-[2-(6-methoxyhexanoyloxy)ethoxy]ethyl 6-methoxyhexanoate with MolForge

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Related Compounds

2-(2-methoxyethoxy)ethyl dodecanoate
CID 10990309
2-methoxyethyl 5-methoxypentanoate
CID 58454735
1,2-dimethoxybutane;1,2-dimethoxypropane
CID 91039470
ethyl 6-[2-(3-methoxypropoxy)ethoxy]hexanoate
CID 103176658
ethyl 10-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]decanoate
CID 118671454
2-(3-methoxypropoxy)ethyl 6-aminohexanoate
CID 103178476
2,3-dimethoxypropyl pentadecanoate
CID 528846
3-methoxybutyl nonanoate
CID 91752113
2-(3-trimethylsilylpropoxy)ethyl 6-methoxyhexanoate
CID 177065450
2-pentoxyethyl hexadecanoate
CID 139604749
2-(2-pentoxyethoxy)ethyl tetradecanoate
CID 139604741
butyl 8-methoxyoctanoate
CID 155647547

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxybutane;1,4-dimethoxybutane;bis(1,2-dimethoxyethane);bis(1,2-dimethoxypropane);methane;2-[2-(6-methoxyhexanoyloxy)ethoxy]ethyl 6-methoxyhexanoate?
The IUPAC name of 1,2-dimethoxybutane;1,4-dimethoxybutane;bis(1,2-dimethoxyethane);bis(1,2-dimethoxypropane);methane;2-[2-(6-methoxyhexanoyloxy)ethoxy]ethyl 6-methoxyhexanoate (CID 160528012) is 1,2-dimethoxybutane;1,4-dimethoxybutane;bis(1,2-dimethoxyethane);bis(1,2-dimethoxypropane);methane;2-[2-(6-methoxyhexanoyloxy)ethoxy]ethyl 6-methoxyhexanoate.
What is the SMILES notation for 1,2-dimethoxybutane;1,4-dimethoxybutane;bis(1,2-dimethoxyethane);bis(1,2-dimethoxypropane);methane;2-[2-(6-methoxyhexanoyloxy)ethoxy]ethyl 6-methoxyhexanoate?
The canonical SMILES for 1,2-dimethoxybutane;1,4-dimethoxybutane;bis(1,2-dimethoxyethane);bis(1,2-dimethoxypropane);methane;2-[2-(6-methoxyhexanoyloxy)ethoxy]ethyl 6-methoxyhexanoate is C.C.C.C.C.CCC(COC)OC.COCC(C)OC.COCC(C)OC.COCCCCCC(=O)OCCOCCOC(=O)CCCCCOC.COCCCCOC.COCCOC.COCCOC.
What is the InChIKey of 1,2-dimethoxybutane;1,4-dimethoxybutane;bis(1,2-dimethoxyethane);bis(1,2-dimethoxypropane);methane;2-[2-(6-methoxyhexanoyloxy)ethoxy]ethyl 6-methoxyhexanoate?
The InChIKey is QVDXQHNZCCMWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O7.2C6H14O2.2C5H12O2.2C4H10O2.5CH4/c1-21-11-7-3-5-9-17(19)24-15-13-23-14-16-25-18(20)10-6-4-8-12-22-2;1-7-5-3-4-6-8-2;1-4-6(8-3)5-7-2;2*1-5(7-3)4-6-2;2*1-5-3-4-6-2;;;;;/h3-16H2,1-2H3;3-6H2,1-2H3;6H,4-5H2,1-3H3;2*5H,4H2,1-3H3;2*3-4H2,1-2H3;5*1H4.
What are the key properties of 1,2-dimethoxybutane;1,4-dimethoxybutane;bis(1,2-dimethoxyethane);bis(1,2-dimethoxypropane);methane;2-[2-(6-methoxyhexanoyloxy)ethoxy]ethyl 6-methoxyhexanoate?
1,2-dimethoxybutane;1,4-dimethoxybutane;bis(1,2-dimethoxyethane);bis(1,2-dimethoxypropane);methane;2-[2-(6-methoxyhexanoyloxy)ethoxy]ethyl 6-methoxyhexanoate has a molecular weight of 1067.57 g/mol, XLogP of 9.69, 39 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxybutane;1,4-dimethoxybutane;bis(1,2-dimethoxyethane);bis(1,2-dimethoxypropane);methane;2-[2-(6-methoxyhexanoyloxy)ethoxy]ethyl 6-methoxyhexanoate is sourced from PubChem (CID 160528012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).