bis(4-hydroxybutyl) benzene-1,4-dicarboxylate;butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;methanol

C31H46O13 — CID 161159197

IUPACbis(4-hydroxybutyl) benzene-1,4-dicarboxylate;butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;methanol
SMILESCO.COC(=O)c1ccc(C(=O)OC)cc1.O=C(OCCCCO)c1ccc(C(=O)OCCCCO)cc1.OCCCCO
InChIInChI=1S/C16H22O6.C10H10O4.C4H10O2.CH4O/c17-9-1-3-11-21-15(19)13-5-7-14(8-6-13)16(20)22-12-4-2-10-18;1-13-9(11)7-3-5-8(6-4-7)10(12)14-2;5-3-1-2-4-6;1-2/h5-8,17-18H,1-4,9-12H2;3-6H,1-2H3;5-6H,1-4H2;2H,1H3
InChIKeyUPRXCEDDGDCRGO-UHFFFAOYSA-N
MW626.70 g/mol
LogP2.16
Rot. Bonds15

About bis(4-hydroxybutyl) benzene-1,4-dicarboxylate;butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;methanol

bis(4-hydroxybutyl) benzene-1,4-dicarboxylate;butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;methanol (PubChem CID 161159197) has the molecular formula C31H46O13 and a molecular weight of 626.70 g/mol. Its IUPAC name is bis(4-hydroxybutyl) benzene-1,4-dicarboxylate;butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;methanol.

Molecular Properties

Compound Namebis(4-hydroxybutyl) benzene-1,4-dicarboxylate;butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;methanol
PubChem CID161159197
Molecular FormulaC31H46O13
Molecular Weight626.70 g/mol
Exact Mass626.29
IUPAC Namebis(4-hydroxybutyl) benzene-1,4-dicarboxylate;butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;methanol
SMILESCO.COC(=O)c1ccc(C(=O)OC)cc1.O=C(OCCCCO)c1ccc(C(=O)OCCCCO)cc1.OCCCCO
InChIInChI=1S/C16H22O6.C10H10O4.C4H10O2.CH4O/c17-9-1-3-11-21-15(19)13-5-7-14(8-6-13)16(20)22-12-4-2-10-18;1-13-9(11)7-3-5-8(6-4-7)10(12)14-2;5-3-1-2-4-6;1-2/h5-8,17-18H,1-4,9-12H2;3-6H,1-2H3;5-6H,1-4H2;2H,1H3
InChIKeyUPRXCEDDGDCRGO-UHFFFAOYSA-N
XLogP2.16
TPSA206.35 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.70
LogP ≤ 52.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate
CID 158882283
12-hydroxydodecyl 4-[4-(12-hydroxydodecoxycarbonyl)phenyl]benzoate
CID 139669439
4-(5-hydroxypentoxycarbonyl)benzoic acid
CID 70119463
butane-1,4-diol;4-[4-(4-butylperoxycarbonylbenzoyl)oxybutoxycarbonyl]benzoic acid;4-O-(4-hydroxybutyl) 1-O-methyl benzene-1,4-dicarboxylate;hydrate
CID 159548911
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
4-[4-(6-hydroxyhexoxycarbonyl)phenyl]benzoic acid
CID 57269652
4-hydroxybutyl 4-formylbenzoate
CID 88931744
4-hydroxybutyl 4-benzoylbenzoate
CID 126720860
4-hydroxybutyl 4-(3-methylbut-1-en-2-yl)benzoate
CID 178022238
4-O-[2-[3-ethyl-6-hydroxy-3-(3-hydroxypropyl)hexoxy]ethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 164970685
4-hydroxybutyl pyridine-4-carboxylate
CID 126720845

Frequently Asked Questions

What is the IUPAC name of bis(4-hydroxybutyl) benzene-1,4-dicarboxylate;butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;methanol?
The IUPAC name of bis(4-hydroxybutyl) benzene-1,4-dicarboxylate;butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;methanol (CID 161159197) is bis(4-hydroxybutyl) benzene-1,4-dicarboxylate;butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;methanol.
What is the SMILES notation for bis(4-hydroxybutyl) benzene-1,4-dicarboxylate;butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;methanol?
The canonical SMILES for bis(4-hydroxybutyl) benzene-1,4-dicarboxylate;butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;methanol is CO.COC(=O)c1ccc(C(=O)OC)cc1.O=C(OCCCCO)c1ccc(C(=O)OCCCCO)cc1.OCCCCO.
What is the InChIKey of bis(4-hydroxybutyl) benzene-1,4-dicarboxylate;butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;methanol?
The InChIKey is UPRXCEDDGDCRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6.C10H10O4.C4H10O2.CH4O/c17-9-1-3-11-21-15(19)13-5-7-14(8-6-13)16(20)22-12-4-2-10-18;1-13-9(11)7-3-5-8(6-4-7)10(12)14-2;5-3-1-2-4-6;1-2/h5-8,17-18H,1-4,9-12H2;3-6H,1-2H3;5-6H,1-4H2;2H,1H3.
What are the key properties of bis(4-hydroxybutyl) benzene-1,4-dicarboxylate;butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;methanol?
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate;butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;methanol has a molecular weight of 626.70 g/mol, XLogP of 2.16, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-hydroxybutyl) benzene-1,4-dicarboxylate;butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;methanol is sourced from PubChem (CID 161159197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).