4-O-butyl 1-O-methyl butanedioate;bis(ethane-1,2-diol);tetrakis(prop-1-ene)

C25H52O8 — CID 173079010

IUPAC4-O-butyl 1-O-methyl butanedioate;bis(ethane-1,2-diol);tetrakis(prop-1-ene)
SMILESC=CC.C=CC.C=CC.C=CC.CCCCOC(=O)CCC(=O)OC.OCCO.OCCO
InChIInChI=1S/C9H16O4.4C3H6.2C2H6O2/c1-3-4-7-13-9(11)6-5-8(10)12-2;4*1-3-2;2*3-1-2-4/h3-7H2,1-2H3;4*3H,1H2,2H3;2*3-4H,1-2H2
InChIKeyZOVFHXCJHLIUAJ-UHFFFAOYSA-N
MW480.68 g/mol
LogP3.99
Rot. Bonds8

About 4-O-butyl 1-O-methyl butanedioate;bis(ethane-1,2-diol);tetrakis(prop-1-ene)

4-O-butyl 1-O-methyl butanedioate;bis(ethane-1,2-diol);tetrakis(prop-1-ene) (PubChem CID 173079010) has the molecular formula C25H52O8 and a molecular weight of 480.68 g/mol. Its IUPAC name is 4-O-butyl 1-O-methyl butanedioate;bis(ethane-1,2-diol);tetrakis(prop-1-ene).

Molecular Properties

Compound Name4-O-butyl 1-O-methyl butanedioate;bis(ethane-1,2-diol);tetrakis(prop-1-ene)
PubChem CID173079010
Molecular FormulaC25H52O8
Molecular Weight480.68 g/mol
Exact Mass480.37
IUPAC Name4-O-butyl 1-O-methyl butanedioate;bis(ethane-1,2-diol);tetrakis(prop-1-ene)
SMILESC=CC.C=CC.C=CC.C=CC.CCCCOC(=O)CCC(=O)OC.OCCO.OCCO
InChIInChI=1S/C9H16O4.4C3H6.2C2H6O2/c1-3-4-7-13-9(11)6-5-8(10)12-2;4*1-3-2;2*3-1-2-4/h3-7H2,1-2H3;4*3H,1H2,2H3;2*3-4H,1-2H2
InChIKeyZOVFHXCJHLIUAJ-UHFFFAOYSA-N
XLogP3.99
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.68
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

10-O-butyl 1-O-methyl decanedioate
CID 22057000
1-O-methyl 6-O-octadecyl hexanedioate
CID 91718016
1-O-butyl 6-O-(2-hydroxyethyl) hexanedioate
CID 87069047
dimethyl pentanedioate;dipropyl butanedioate
CID 174797581
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
5-butoxy-5-oxopentanoic acid;ethane-1,2-diol
CID 174901501
butyl acetate;ethane-1,2-diol;ethoxyethane;prop-1-ene
CID 173003684
2-methoxyethyl butanoate;tris(prop-1-ene)
CID 173481556
butyl 7-hydroxyheptanoate
CID 54028620
butyl 12-hydroxydodecanoate
CID 18364328
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
dibutyl heptadecanedioate
CID 87117348

Frequently Asked Questions

What is the IUPAC name of 4-O-butyl 1-O-methyl butanedioate;bis(ethane-1,2-diol);tetrakis(prop-1-ene)?
The IUPAC name of 4-O-butyl 1-O-methyl butanedioate;bis(ethane-1,2-diol);tetrakis(prop-1-ene) (CID 173079010) is 4-O-butyl 1-O-methyl butanedioate;bis(ethane-1,2-diol);tetrakis(prop-1-ene).
What is the SMILES notation for 4-O-butyl 1-O-methyl butanedioate;bis(ethane-1,2-diol);tetrakis(prop-1-ene)?
The canonical SMILES for 4-O-butyl 1-O-methyl butanedioate;bis(ethane-1,2-diol);tetrakis(prop-1-ene) is C=CC.C=CC.C=CC.C=CC.CCCCOC(=O)CCC(=O)OC.OCCO.OCCO.
What is the InChIKey of 4-O-butyl 1-O-methyl butanedioate;bis(ethane-1,2-diol);tetrakis(prop-1-ene)?
The InChIKey is ZOVFHXCJHLIUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4.4C3H6.2C2H6O2/c1-3-4-7-13-9(11)6-5-8(10)12-2;4*1-3-2;2*3-1-2-4/h3-7H2,1-2H3;4*3H,1H2,2H3;2*3-4H,1-2H2.
What are the key properties of 4-O-butyl 1-O-methyl butanedioate;bis(ethane-1,2-diol);tetrakis(prop-1-ene)?
4-O-butyl 1-O-methyl butanedioate;bis(ethane-1,2-diol);tetrakis(prop-1-ene) has a molecular weight of 480.68 g/mol, XLogP of 3.99, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-butyl 1-O-methyl butanedioate;bis(ethane-1,2-diol);tetrakis(prop-1-ene) is sourced from PubChem (CID 173079010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).