ditetradecyl (Z)-but-2-enedioate;sulfuric acid

C32H62O8S — CID 87559442

IUPACditetradecyl (Z)-but-2-enedioate;sulfuric acid
SMILESCCCCCCCCCCCCCCOC(=O)/C=C\C(=O)OCCCCCCCCCCCCCC.O=S(=O)(O)O
InChIInChI=1S/C32H60O4.H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-35-31(33)27-28-32(34)36-30-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5(2,3)4/h27-28H,3-26,29-30H2,1-2H3;(H2,1,2,3,4)/b28-27-;
InChIKeyNCKGUXAEMJHEQP-LXCLTORNSA-N
MW606.91 g/mol
LogP9.38
Rot. Bonds28

About ditetradecyl (Z)-but-2-enedioate;sulfuric acid

ditetradecyl (Z)-but-2-enedioate;sulfuric acid (PubChem CID 87559442) has the molecular formula C32H62O8S and a molecular weight of 606.91 g/mol. Its IUPAC name is ditetradecyl (Z)-but-2-enedioate;sulfuric acid.

Molecular Properties

Compound Nameditetradecyl (Z)-but-2-enedioate;sulfuric acid
PubChem CID87559442
Molecular FormulaC32H62O8S
Molecular Weight606.91 g/mol
Exact Mass606.42
IUPAC Nameditetradecyl (Z)-but-2-enedioate;sulfuric acid
SMILESCCCCCCCCCCCCCCOC(=O)/C=C\C(=O)OCCCCCCCCCCCCCC.O=S(=O)(O)O
InChIInChI=1S/C32H60O4.H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-35-31(33)27-28-32(34)36-30-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5(2,3)4/h27-28H,3-26,29-30H2,1-2H3;(H2,1,2,3,4)/b28-27-;
InChIKeyNCKGUXAEMJHEQP-LXCLTORNSA-N
XLogP9.38
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.91
LogP ≤ 59.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
CID 87328698
CID 87328698
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
3-(4-icosoxy-4-oxobut-2-enoyl)oxypropane-1-sulfonic acid
CID 57005863
diheptyl but-2-enedioate;ethene
CID 173308008
4-O-(3-sulfooxypropyl) 1-O-tetradecyl (Z)-but-2-enedioate
CID 102094301

Frequently Asked Questions

What is the IUPAC name of ditetradecyl (Z)-but-2-enedioate;sulfuric acid?
The IUPAC name of ditetradecyl (Z)-but-2-enedioate;sulfuric acid (CID 87559442) is ditetradecyl (Z)-but-2-enedioate;sulfuric acid.
What is the SMILES notation for ditetradecyl (Z)-but-2-enedioate;sulfuric acid?
The canonical SMILES for ditetradecyl (Z)-but-2-enedioate;sulfuric acid is CCCCCCCCCCCCCCOC(=O)/C=C\C(=O)OCCCCCCCCCCCCCC.O=S(=O)(O)O.
What is the InChIKey of ditetradecyl (Z)-but-2-enedioate;sulfuric acid?
The InChIKey is NCKGUXAEMJHEQP-LXCLTORNSA-N. The full InChI is InChI=1S/C32H60O4.H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-35-31(33)27-28-32(34)36-30-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5(2,3)4/h27-28H,3-26,29-30H2,1-2H3;(H2,1,2,3,4)/b28-27-;.
What are the key properties of ditetradecyl (Z)-but-2-enedioate;sulfuric acid?
ditetradecyl (Z)-but-2-enedioate;sulfuric acid has a molecular weight of 606.91 g/mol, XLogP of 9.38, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditetradecyl (Z)-but-2-enedioate;sulfuric acid is sourced from PubChem (CID 87559442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).