ethane;4-[3-(4-ethenyloxolan-2-yl)-2,5-dimethyl-5-(3-methyl-3-propoxybutoxy)hexan-2-yl]oxy-2-methylbutan-2-ol;3-methylbutane-1,3-diol;propane

C37H78O7 — CID 162444117

IUPACethane;4-[3-(4-ethenyloxolan-2-yl)-2,5-dimethyl-5-(3-methyl-3-propoxybutoxy)hexan-2-yl]oxy-2-methylbutan-2-ol;3-methylbutane-1,3-diol;propane
SMILESC=CC1COC(C(CC(C)(C)OCCC(C)(C)OCCC)C(C)(C)OCCC(C)(C)O)C1.CC.CC(C)(O)CCO.CCC
InChIInChI=1S/C27H52O5.C5H12O2.C3H8.C2H6/c1-11-15-30-25(5,6)14-17-31-26(7,8)19-22(23-18-21(12-2)20-29-23)27(9,10)32-16-13-24(3,4)28;1-5(2,7)3-4-6;1-3-2;1-2/h12,21-23,28H,2,11,13-20H2,1,3-10H3;6-7H,3-4H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyIJUYEAWPNHFPTQ-UHFFFAOYSA-N
MW635.02 g/mol
LogP8.51
Rot. Bonds18

About ethane;4-[3-(4-ethenyloxolan-2-yl)-2,5-dimethyl-5-(3-methyl-3-propoxybutoxy)hexan-2-yl]oxy-2-methylbutan-2-ol;3-methylbutane-1,3-diol;propane

ethane;4-[3-(4-ethenyloxolan-2-yl)-2,5-dimethyl-5-(3-methyl-3-propoxybutoxy)hexan-2-yl]oxy-2-methylbutan-2-ol;3-methylbutane-1,3-diol;propane (PubChem CID 162444117) has the molecular formula C37H78O7 and a molecular weight of 635.02 g/mol. Its IUPAC name is ethane;4-[3-(4-ethenyloxolan-2-yl)-2,5-dimethyl-5-(3-methyl-3-propoxybutoxy)hexan-2-yl]oxy-2-methylbutan-2-ol;3-methylbutane-1,3-diol;propane.

Molecular Properties

Compound Nameethane;4-[3-(4-ethenyloxolan-2-yl)-2,5-dimethyl-5-(3-methyl-3-propoxybutoxy)hexan-2-yl]oxy-2-methylbutan-2-ol;3-methylbutane-1,3-diol;propane
PubChem CID162444117
Molecular FormulaC37H78O7
Molecular Weight635.02 g/mol
Exact Mass634.57
IUPAC Nameethane;4-[3-(4-ethenyloxolan-2-yl)-2,5-dimethyl-5-(3-methyl-3-propoxybutoxy)hexan-2-yl]oxy-2-methylbutan-2-ol;3-methylbutane-1,3-diol;propane
SMILESC=CC1COC(C(CC(C)(C)OCCC(C)(C)OCCC)C(C)(C)OCCC(C)(C)O)C1.CC.CC(C)(O)CCO.CCC
InChIInChI=1S/C27H52O5.C5H12O2.C3H8.C2H6/c1-11-15-30-25(5,6)14-17-31-26(7,8)19-22(23-18-21(12-2)20-29-23)27(9,10)32-16-13-24(3,4)28;1-5(2,7)3-4-6;1-3-2;1-2/h12,21-23,28H,2,11,13-20H2,1,3-10H3;6-7H,3-4H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyIJUYEAWPNHFPTQ-UHFFFAOYSA-N
XLogP8.51
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.02
LogP ≤ 58.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethane;4-[3-(4-ethenyloxolan-2-yl)-2,5-dimethyl-5-(3-methyl-3-propoxybutoxy)hexan-2-yl]oxy-2-methylbutan-2-ol;3-methylbutane-1,3-diol;propane with MolForge

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Related Compounds

(2S,3S)-12-[(2R,3S,5R)-3-hydroxy-5-[(1R)-1-hydroxydec-9-enyl]-2-pentyloxolan-2-yl]dodecane-2,3-diol
CID 91357477
[(2R,3R,4R)-4-ethenyl-2-(2-methylpropyl)oxolan-3-yl]methanol
CID 134961063
(9R,10S,11S,12R)-9,12-bis(dec-1-en-4-yl)-7,14-bis(prop-2-enyl)icosane-8,9,10,11,12,13-hexol
CID 18637519
(2S)-2-[(3R)-5,5-dimethyloxolan-3-yl]pent-4-en-2-ol
CID 59911112
2-Hex-5-enyl-3-[7-hydroxy-7-(hydroxymethyl)-22-methyltricos-1-en-8-yl]oxy-17-methyloctadecane-1,2-diol
CID 88112399
8-(7-hydroxy-2,6-dimethyloctan-2-yl)oxy-7,8-dimethylnonan-1-ol;(Z)-non-6-en-1-ol
CID 88267720
4-Ethyl-2-(4-ethyl-5-hydroxy-2-methyltridec-12-en-2-yl)oxy-2-methyltridec-12-en-5-ol
CID 88623875
3-But-3-enyl-8-[6-(2-hydroxypropan-2-yl)-3-methyldec-9-enoxy]-2,6-dimethyloctan-2-ol
CID 88797726
(2R)-1-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-prop-2-enyloxolan-2-yl]butan-2-ol
CID 121338916
(2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol
CID 121338921
[6-But-3-en-2-yl-3-(hydroxymethyl)-8-(2-methylbutyl)-1,5-dioxocan-3-yl]methanol
CID 123871607
[(2R,3R,4R,5S)-3,4-dimethoxy-5-undec-10-en-2-yloxolan-2-yl]methanol
CID 140687751

Frequently Asked Questions

What is the IUPAC name of ethane;4-[3-(4-ethenyloxolan-2-yl)-2,5-dimethyl-5-(3-methyl-3-propoxybutoxy)hexan-2-yl]oxy-2-methylbutan-2-ol;3-methylbutane-1,3-diol;propane?
The IUPAC name of ethane;4-[3-(4-ethenyloxolan-2-yl)-2,5-dimethyl-5-(3-methyl-3-propoxybutoxy)hexan-2-yl]oxy-2-methylbutan-2-ol;3-methylbutane-1,3-diol;propane (CID 162444117) is ethane;4-[3-(4-ethenyloxolan-2-yl)-2,5-dimethyl-5-(3-methyl-3-propoxybutoxy)hexan-2-yl]oxy-2-methylbutan-2-ol;3-methylbutane-1,3-diol;propane.
What is the SMILES notation for ethane;4-[3-(4-ethenyloxolan-2-yl)-2,5-dimethyl-5-(3-methyl-3-propoxybutoxy)hexan-2-yl]oxy-2-methylbutan-2-ol;3-methylbutane-1,3-diol;propane?
The canonical SMILES for ethane;4-[3-(4-ethenyloxolan-2-yl)-2,5-dimethyl-5-(3-methyl-3-propoxybutoxy)hexan-2-yl]oxy-2-methylbutan-2-ol;3-methylbutane-1,3-diol;propane is C=CC1COC(C(CC(C)(C)OCCC(C)(C)OCCC)C(C)(C)OCCC(C)(C)O)C1.CC.CC(C)(O)CCO.CCC.
What is the InChIKey of ethane;4-[3-(4-ethenyloxolan-2-yl)-2,5-dimethyl-5-(3-methyl-3-propoxybutoxy)hexan-2-yl]oxy-2-methylbutan-2-ol;3-methylbutane-1,3-diol;propane?
The InChIKey is IJUYEAWPNHFPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O5.C5H12O2.C3H8.C2H6/c1-11-15-30-25(5,6)14-17-31-26(7,8)19-22(23-18-21(12-2)20-29-23)27(9,10)32-16-13-24(3,4)28;1-5(2,7)3-4-6;1-3-2;1-2/h12,21-23,28H,2,11,13-20H2,1,3-10H3;6-7H,3-4H2,1-2H3;3H2,1-2H3;1-2H3.
What are the key properties of ethane;4-[3-(4-ethenyloxolan-2-yl)-2,5-dimethyl-5-(3-methyl-3-propoxybutoxy)hexan-2-yl]oxy-2-methylbutan-2-ol;3-methylbutane-1,3-diol;propane?
ethane;4-[3-(4-ethenyloxolan-2-yl)-2,5-dimethyl-5-(3-methyl-3-propoxybutoxy)hexan-2-yl]oxy-2-methylbutan-2-ol;3-methylbutane-1,3-diol;propane has a molecular weight of 635.02 g/mol, XLogP of 8.51, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[3-(4-ethenyloxolan-2-yl)-2,5-dimethyl-5-(3-methyl-3-propoxybutoxy)hexan-2-yl]oxy-2-methylbutan-2-ol;3-methylbutane-1,3-diol;propane is sourced from PubChem (CID 162444117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).