butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;bis((9Z,12Z)-octadeca-9,12-dienoic acid)

C50H84O10 — CID 6454745

IUPACbutane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.COC(=O)c1ccc(C(=O)OC)cc1.OCCCCO
InChIInChI=1S/2C18H32O2.C10H10O4.C4H10O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-13-9(11)7-3-5-8(6-4-7)10(12)14-2;5-3-1-2-4-6/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);3-6H,1-2H3;5-6H,1-4H2/b2*7-6-,10-9-;;
InChIKeySJSTULMDEFWIKV-CGKDLMRESA-N
MW845.21 g/mol
LogP12.78
Rot. Bonds33

About butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;bis((9Z,12Z)-octadeca-9,12-dienoic acid)

butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;bis((9Z,12Z)-octadeca-9,12-dienoic acid) (PubChem CID 6454745) has the molecular formula C50H84O10 and a molecular weight of 845.21 g/mol. Its IUPAC name is butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;bis((9Z,12Z)-octadeca-9,12-dienoic acid).

Molecular Properties

Compound Namebutane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
PubChem CID6454745
Molecular FormulaC50H84O10
Molecular Weight845.21 g/mol
Exact Mass844.61
IUPAC Namebutane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.COC(=O)c1ccc(C(=O)OC)cc1.OCCCCO
InChIInChI=1S/2C18H32O2.C10H10O4.C4H10O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-13-9(11)7-3-5-8(6-4-7)10(12)14-2;5-3-1-2-4-6/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);3-6H,1-2H3;5-6H,1-4H2/b2*7-6-,10-9-;;
InChIKeySJSTULMDEFWIKV-CGKDLMRESA-N
XLogP12.78
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.21
LogP ≤ 512.78
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'}

Analyze butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;bis((9Z,12Z)-octadeca-9,12-dienoic acid) with MolForge

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Launch Full Analysis

Related Compounds

(Z)-docos-13-en-1-ol;tetradecanoic acid
CID 175083189
butane-1,4-diol;octadec-9-enoic acid
CID 57346584
(Z)-docos-13-en-1-ol;octadecanoic acid
CID 174497002
hexadecanoic acid;(Z)-octadec-9-en-1-ol
CID 174574592
docosanoic acid;(Z)-docos-13-en-1-ol
CID 174511877
(7Z,13Z,16Z)-docosa-7,13,16-trienoic acid
CID 52922002
(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoic acid
CID 52921800
triaconta-13,16,19-trienoic acid
CID 169277220
tetracosa-9,12,15,18-tetraenoic acid
CID 75955148
(9E,12E)-(113C)octadeca-9,12-dienoic acid
CID 171042521
heptacosa-14,17-dienoic acid
CID 169276989
(9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid
CID 14647994

Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;bis((9Z,12Z)-octadeca-9,12-dienoic acid)?
The IUPAC name of butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;bis((9Z,12Z)-octadeca-9,12-dienoic acid) (CID 6454745) is butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;bis((9Z,12Z)-octadeca-9,12-dienoic acid).
What is the SMILES notation for butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;bis((9Z,12Z)-octadeca-9,12-dienoic acid)?
The canonical SMILES for butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;bis((9Z,12Z)-octadeca-9,12-dienoic acid) is CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.COC(=O)c1ccc(C(=O)OC)cc1.OCCCCO.
What is the InChIKey of butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;bis((9Z,12Z)-octadeca-9,12-dienoic acid)?
The InChIKey is SJSTULMDEFWIKV-CGKDLMRESA-N. The full InChI is InChI=1S/2C18H32O2.C10H10O4.C4H10O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-13-9(11)7-3-5-8(6-4-7)10(12)14-2;5-3-1-2-4-6/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);3-6H,1-2H3;5-6H,1-4H2/b2*7-6-,10-9-;;.
What are the key properties of butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;bis((9Z,12Z)-octadeca-9,12-dienoic acid)?
butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;bis((9Z,12Z)-octadeca-9,12-dienoic acid) has a molecular weight of 845.21 g/mol, XLogP of 12.78, 33 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;bis((9Z,12Z)-octadeca-9,12-dienoic acid) is sourced from PubChem (CID 6454745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).