ethane;tetrakis(4-hydroxybutyl 4-(2,4-dimethylphenyl)benzoate);bis(4-hydroxybutyl 4-(2-methylphenyl)benzoate);4-hydroxybutyl 4-phenylbenzoate

C139H176O21 — CID 159899661

IUPACethane;tetrakis(4-hydroxybutyl 4-(2,4-dimethylphenyl)benzoate);bis(4-hydroxybutyl 4-(2-methylphenyl)benzoate);4-hydroxybutyl 4-phenylbenzoate
SMILESCC.CC.CC.CC.CC.Cc1ccc(-c2ccc(C(=O)OCCCCO)cc2)c(C)c1.Cc1ccc(-c2ccc(C(=O)OCCCCO)cc2)c(C)c1.Cc1ccc(-c2ccc(C(=O)OCCCCO)cc2)c(C)c1.Cc1ccc(-c2ccc(C(=O)OCCCCO)cc2)c(C)c1.Cc1ccccc1-c1ccc(C(=O)OCCCCO)cc1.Cc1ccccc1-c1ccc(C(=O)OCCCCO)cc1.O=C(OCCCCO)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/4C19H22O3.2C18H20O3.C17H18O3.5C2H6/c4*1-14-5-10-18(15(2)13-14)16-6-8-17(9-7-16)19(21)22-12-4-3-11-20;2*1-14-6-2-3-7-17(14)15-8-10-16(11-9-15)18(20)21-13-5-4-12-19;18-12-4-5-13-20-17(19)16-10-8-15(9-11-16)14-6-2-1-3-7-14;5*1-2/h4*5-10,13,20H,3-4,11-12H2,1-2H3;2*2-3,6-11,19H,4-5,12-13H2,1H3;1-3,6-11,18H,4-5,12-13H2;5*1-2H3
InChIKeyNVUFVNRZPUIVKF-UHFFFAOYSA-N
MW2182.92 g/mol
LogP31.20
Rot. Bonds42

About ethane;tetrakis(4-hydroxybutyl 4-(2,4-dimethylphenyl)benzoate);bis(4-hydroxybutyl 4-(2-methylphenyl)benzoate);4-hydroxybutyl 4-phenylbenzoate

ethane;tetrakis(4-hydroxybutyl 4-(2,4-dimethylphenyl)benzoate);bis(4-hydroxybutyl 4-(2-methylphenyl)benzoate);4-hydroxybutyl 4-phenylbenzoate (PubChem CID 159899661) has the molecular formula C139H176O21 and a molecular weight of 2182.92 g/mol. Its IUPAC name is ethane;tetrakis(4-hydroxybutyl 4-(2,4-dimethylphenyl)benzoate);bis(4-hydroxybutyl 4-(2-methylphenyl)benzoate);4-hydroxybutyl 4-phenylbenzoate.

Molecular Properties

Compound Nameethane;tetrakis(4-hydroxybutyl 4-(2,4-dimethylphenyl)benzoate);bis(4-hydroxybutyl 4-(2-methylphenyl)benzoate);4-hydroxybutyl 4-phenylbenzoate
PubChem CID159899661
Molecular FormulaC139H176O21
Molecular Weight2182.92 g/mol
Exact Mass2181.27
IUPAC Nameethane;tetrakis(4-hydroxybutyl 4-(2,4-dimethylphenyl)benzoate);bis(4-hydroxybutyl 4-(2-methylphenyl)benzoate);4-hydroxybutyl 4-phenylbenzoate
SMILESCC.CC.CC.CC.CC.Cc1ccc(-c2ccc(C(=O)OCCCCO)cc2)c(C)c1.Cc1ccc(-c2ccc(C(=O)OCCCCO)cc2)c(C)c1.Cc1ccc(-c2ccc(C(=O)OCCCCO)cc2)c(C)c1.Cc1ccc(-c2ccc(C(=O)OCCCCO)cc2)c(C)c1.Cc1ccccc1-c1ccc(C(=O)OCCCCO)cc1.Cc1ccccc1-c1ccc(C(=O)OCCCCO)cc1.O=C(OCCCCO)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/4C19H22O3.2C18H20O3.C17H18O3.5C2H6/c4*1-14-5-10-18(15(2)13-14)16-6-8-17(9-7-16)19(21)22-12-4-3-11-20;2*1-14-6-2-3-7-17(14)15-8-10-16(11-9-15)18(20)21-13-5-4-12-19;18-12-4-5-13-20-17(19)16-10-8-15(9-11-16)14-6-2-1-3-7-14;5*1-2/h4*5-10,13,20H,3-4,11-12H2,1-2H3;2*2-3,6-11,19H,4-5,12-13H2,1H3;1-3,6-11,18H,4-5,12-13H2;5*1-2H3
InChIKeyNVUFVNRZPUIVKF-UHFFFAOYSA-N
XLogP31.20
TPSA325.71 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds42
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002182.92
LogP ≤ 531.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

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

10-hydroxydecyl 4-(2-phenylphenyl)benzoate
CID 139650314
16-hydroxyhexadecyl 4-(2-phenylphenyl)benzoate
CID 139650319
hydroxymethyl 4-(2,4-dimethylphenyl)benzoate
CID 59346362
12-hydroxydodecyl 4-[4-(12-hydroxydodecoxycarbonyl)phenyl]benzoate
CID 139669439
4-hydroxybutyl 3-fluoro-4-phenylbenzoate
CID 91376358
4-[4-(6-hydroxyhexoxycarbonyl)phenyl]benzoic acid
CID 57269652
2-hydroxyethyl 4-(2-phenylphenyl)benzoate
CID 139650323
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
4-hydroxybutyl 4-benzoylbenzoate
CID 126720860
4-(4-ethoxycarbonylphenyl)-3-methylbenzoic acid
CID 53227859
4-(5-hydroxypentoxycarbonyl)benzoic acid
CID 70119463
ethane;hydroxymethyl 4-(3-methylphenyl)benzoate
CID 91519447

Frequently Asked Questions

What is the IUPAC name of ethane;tetrakis(4-hydroxybutyl 4-(2,4-dimethylphenyl)benzoate);bis(4-hydroxybutyl 4-(2-methylphenyl)benzoate);4-hydroxybutyl 4-phenylbenzoate?
The IUPAC name of ethane;tetrakis(4-hydroxybutyl 4-(2,4-dimethylphenyl)benzoate);bis(4-hydroxybutyl 4-(2-methylphenyl)benzoate);4-hydroxybutyl 4-phenylbenzoate (CID 159899661) is ethane;tetrakis(4-hydroxybutyl 4-(2,4-dimethylphenyl)benzoate);bis(4-hydroxybutyl 4-(2-methylphenyl)benzoate);4-hydroxybutyl 4-phenylbenzoate.
What is the SMILES notation for ethane;tetrakis(4-hydroxybutyl 4-(2,4-dimethylphenyl)benzoate);bis(4-hydroxybutyl 4-(2-methylphenyl)benzoate);4-hydroxybutyl 4-phenylbenzoate?
The canonical SMILES for ethane;tetrakis(4-hydroxybutyl 4-(2,4-dimethylphenyl)benzoate);bis(4-hydroxybutyl 4-(2-methylphenyl)benzoate);4-hydroxybutyl 4-phenylbenzoate is CC.CC.CC.CC.CC.Cc1ccc(-c2ccc(C(=O)OCCCCO)cc2)c(C)c1.Cc1ccc(-c2ccc(C(=O)OCCCCO)cc2)c(C)c1.Cc1ccc(-c2ccc(C(=O)OCCCCO)cc2)c(C)c1.Cc1ccc(-c2ccc(C(=O)OCCCCO)cc2)c(C)c1.Cc1ccccc1-c1ccc(C(=O)OCCCCO)cc1.Cc1ccccc1-c1ccc(C(=O)OCCCCO)cc1.O=C(OCCCCO)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethane;tetrakis(4-hydroxybutyl 4-(2,4-dimethylphenyl)benzoate);bis(4-hydroxybutyl 4-(2-methylphenyl)benzoate);4-hydroxybutyl 4-phenylbenzoate?
The InChIKey is NVUFVNRZPUIVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/4C19H22O3.2C18H20O3.C17H18O3.5C2H6/c4*1-14-5-10-18(15(2)13-14)16-6-8-17(9-7-16)19(21)22-12-4-3-11-20;2*1-14-6-2-3-7-17(14)15-8-10-16(11-9-15)18(20)21-13-5-4-12-19;18-12-4-5-13-20-17(19)16-10-8-15(9-11-16)14-6-2-1-3-7-14;5*1-2/h4*5-10,13,20H,3-4,11-12H2,1-2H3;2*2-3,6-11,19H,4-5,12-13H2,1H3;1-3,6-11,18H,4-5,12-13H2;5*1-2H3.
What are the key properties of ethane;tetrakis(4-hydroxybutyl 4-(2,4-dimethylphenyl)benzoate);bis(4-hydroxybutyl 4-(2-methylphenyl)benzoate);4-hydroxybutyl 4-phenylbenzoate?
ethane;tetrakis(4-hydroxybutyl 4-(2,4-dimethylphenyl)benzoate);bis(4-hydroxybutyl 4-(2-methylphenyl)benzoate);4-hydroxybutyl 4-phenylbenzoate has a molecular weight of 2182.92 g/mol, XLogP of 31.20, 42 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;tetrakis(4-hydroxybutyl 4-(2,4-dimethylphenyl)benzoate);bis(4-hydroxybutyl 4-(2-methylphenyl)benzoate);4-hydroxybutyl 4-phenylbenzoate is sourced from PubChem (CID 159899661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).