3,5-dimethyl-4-prop-2-enoxyheptane;bis(3-ethyl-3-(prop-2-enoxymethyl)pentane);2-methyl-1-[3-(2-methylbutoxy)-2-prop-2-enoxypropoxy]butane

C50H100O6 — CID 123607229

IUPAC3,5-dimethyl-4-prop-2-enoxyheptane;bis(3-ethyl-3-(prop-2-enoxymethyl)pentane);2-methyl-1-[3-(2-methylbutoxy)-2-prop-2-enoxypropoxy]butane
SMILESC=CCOC(C(C)CC)C(C)CC.C=CCOC(COCC(C)CC)COCC(C)CC.C=CCOCC(CC)(CC)CC.C=CCOCC(CC)(CC)CC
InChIInChI=1S/C16H32O3.C12H24O.2C11H22O/c1-6-9-19-16(12-17-10-14(4)7-2)13-18-11-15(5)8-3;1-6-9-13-12(10(4)7-2)11(5)8-3;2*1-5-9-12-10-11(6-2,7-3)8-4/h6,14-16H,1,7-13H2,2-5H3;6,10-12H,1,7-9H2,2-5H3;2*5H,1,6-10H2,2-4H3
InChIKeyWEZCYHKANOWQGH-UHFFFAOYSA-N
MW797.34 g/mol
LogP14.14
Rot. Bonds34

About 3,5-dimethyl-4-prop-2-enoxyheptane;bis(3-ethyl-3-(prop-2-enoxymethyl)pentane);2-methyl-1-[3-(2-methylbutoxy)-2-prop-2-enoxypropoxy]butane

3,5-dimethyl-4-prop-2-enoxyheptane;bis(3-ethyl-3-(prop-2-enoxymethyl)pentane);2-methyl-1-[3-(2-methylbutoxy)-2-prop-2-enoxypropoxy]butane (PubChem CID 123607229) has the molecular formula C50H100O6 and a molecular weight of 797.34 g/mol. Its IUPAC name is 3,5-dimethyl-4-prop-2-enoxyheptane;bis(3-ethyl-3-(prop-2-enoxymethyl)pentane);2-methyl-1-[3-(2-methylbutoxy)-2-prop-2-enoxypropoxy]butane.

Molecular Properties

Compound Name3,5-dimethyl-4-prop-2-enoxyheptane;bis(3-ethyl-3-(prop-2-enoxymethyl)pentane);2-methyl-1-[3-(2-methylbutoxy)-2-prop-2-enoxypropoxy]butane
PubChem CID123607229
Molecular FormulaC50H100O6
Molecular Weight797.34 g/mol
Exact Mass796.75
IUPAC Name3,5-dimethyl-4-prop-2-enoxyheptane;bis(3-ethyl-3-(prop-2-enoxymethyl)pentane);2-methyl-1-[3-(2-methylbutoxy)-2-prop-2-enoxypropoxy]butane
SMILESC=CCOC(C(C)CC)C(C)CC.C=CCOC(COCC(C)CC)COCC(C)CC.C=CCOCC(CC)(CC)CC.C=CCOCC(CC)(CC)CC
InChIInChI=1S/C16H32O3.C12H24O.2C11H22O/c1-6-9-19-16(12-17-10-14(4)7-2)13-18-11-15(5)8-3;1-6-9-13-12(10(4)7-2)11(5)8-3;2*1-5-9-12-10-11(6-2,7-3)8-4/h6,14-16H,1,7-13H2,2-5H3;6,10-12H,1,7-9H2,2-5H3;2*5H,1,6-10H2,2-4H3
InChIKeyWEZCYHKANOWQGH-UHFFFAOYSA-N
XLogP14.14
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.34
LogP ≤ 514.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,5-dimethyl-4-prop-2-enoxyheptane;bis(3-ethyl-3-(prop-2-enoxymethyl)pentane);2-methyl-1-[3-(2-methylbutoxy)-2-prop-2-enoxypropoxy]butane with MolForge

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Related Compounds

2-methyl-1-(2-methylbutoxy)butane
CID 4584641
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propan-1-ol
CID 88725463
2,2-bis(prop-2-enoxymethyl)butan-1-ol;titanium(3+)
CID 175725412
2-ethyl-3-prop-2-enoxy-2-(prop-2-enoxymethyl)butan-1-ol
CID 155242968
[2-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-2-(prop-2-enoxymethyl)butyl] dihydrogen phosphate
CID 89278353
2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;1-[2-(2-hydroxytetradecoxymethyl)-2-(prop-2-enoxymethyl)butoxy]tetradecan-2-ol
CID 165048402
2,3-bis(prop-2-enoxy)propyl dihydrogen phosphate
CID 174891666
3,4,4,4-tetrafluoro-3-(2-methylbutoxymethyl)but-1-ene
CID 58864070
2,2-dimethyl-3-(2-methylbutoxy)propanal
CID 86182507
1,2-bis(2-methylbutoxy)hexane
CID 71465095
4-(methoxymethyl)-2,6-dimethyl-4-(prop-2-enoxymethyl)heptane
CID 19985298
1-azido-2,3-bis[2,3-bis[2,3-bis(prop-2-enoxy)propoxy]propoxy]propane
CID 71563363

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-prop-2-enoxyheptane;bis(3-ethyl-3-(prop-2-enoxymethyl)pentane);2-methyl-1-[3-(2-methylbutoxy)-2-prop-2-enoxypropoxy]butane?
The IUPAC name of 3,5-dimethyl-4-prop-2-enoxyheptane;bis(3-ethyl-3-(prop-2-enoxymethyl)pentane);2-methyl-1-[3-(2-methylbutoxy)-2-prop-2-enoxypropoxy]butane (CID 123607229) is 3,5-dimethyl-4-prop-2-enoxyheptane;bis(3-ethyl-3-(prop-2-enoxymethyl)pentane);2-methyl-1-[3-(2-methylbutoxy)-2-prop-2-enoxypropoxy]butane.
What is the SMILES notation for 3,5-dimethyl-4-prop-2-enoxyheptane;bis(3-ethyl-3-(prop-2-enoxymethyl)pentane);2-methyl-1-[3-(2-methylbutoxy)-2-prop-2-enoxypropoxy]butane?
The canonical SMILES for 3,5-dimethyl-4-prop-2-enoxyheptane;bis(3-ethyl-3-(prop-2-enoxymethyl)pentane);2-methyl-1-[3-(2-methylbutoxy)-2-prop-2-enoxypropoxy]butane is C=CCOC(C(C)CC)C(C)CC.C=CCOC(COCC(C)CC)COCC(C)CC.C=CCOCC(CC)(CC)CC.C=CCOCC(CC)(CC)CC.
What is the InChIKey of 3,5-dimethyl-4-prop-2-enoxyheptane;bis(3-ethyl-3-(prop-2-enoxymethyl)pentane);2-methyl-1-[3-(2-methylbutoxy)-2-prop-2-enoxypropoxy]butane?
The InChIKey is WEZCYHKANOWQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O3.C12H24O.2C11H22O/c1-6-9-19-16(12-17-10-14(4)7-2)13-18-11-15(5)8-3;1-6-9-13-12(10(4)7-2)11(5)8-3;2*1-5-9-12-10-11(6-2,7-3)8-4/h6,14-16H,1,7-13H2,2-5H3;6,10-12H,1,7-9H2,2-5H3;2*5H,1,6-10H2,2-4H3.
What are the key properties of 3,5-dimethyl-4-prop-2-enoxyheptane;bis(3-ethyl-3-(prop-2-enoxymethyl)pentane);2-methyl-1-[3-(2-methylbutoxy)-2-prop-2-enoxypropoxy]butane?
3,5-dimethyl-4-prop-2-enoxyheptane;bis(3-ethyl-3-(prop-2-enoxymethyl)pentane);2-methyl-1-[3-(2-methylbutoxy)-2-prop-2-enoxypropoxy]butane has a molecular weight of 797.34 g/mol, XLogP of 14.14, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-prop-2-enoxyheptane;bis(3-ethyl-3-(prop-2-enoxymethyl)pentane);2-methyl-1-[3-(2-methylbutoxy)-2-prop-2-enoxypropoxy]butane is sourced from PubChem (CID 123607229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).