4-oxo-4-(3-sulfotricosan-4-yloxy)but-2-enoic acid

C27H50O7S — CID 173246074

IUPAC4-oxo-4-(3-sulfotricosan-4-yloxy)but-2-enoic acid
SMILESCCCCCCCCCCCCCCCCCCCC(OC(=O)C=CC(=O)O)C(CC)S(=O)(=O)O
InChIInChI=1S/C27H50O7S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(25(4-2)35(31,32)33)34-27(30)23-22-26(28)29/h22-25H,3-21H2,1-2H3,(H,28,29)(H,31,32,33)
InChIKeyXFKUOVGSKYOTNE-UHFFFAOYSA-N
MW518.76 g/mol
LogP7.25
Rot. Bonds24

About 4-oxo-4-(3-sulfotricosan-4-yloxy)but-2-enoic acid

4-oxo-4-(3-sulfotricosan-4-yloxy)but-2-enoic acid (PubChem CID 173246074) has the molecular formula C27H50O7S and a molecular weight of 518.76 g/mol. Its IUPAC name is 4-oxo-4-(3-sulfotricosan-4-yloxy)but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-(3-sulfotricosan-4-yloxy)but-2-enoic acid
PubChem CID173246074
Molecular FormulaC27H50O7S
Molecular Weight518.76 g/mol
Exact Mass518.33
IUPAC Name4-oxo-4-(3-sulfotricosan-4-yloxy)but-2-enoic acid
SMILESCCCCCCCCCCCCCCCCCCCC(OC(=O)C=CC(=O)O)C(CC)S(=O)(=O)O
InChIInChI=1S/C27H50O7S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(25(4-2)35(31,32)33)34-27(30)23-22-26(28)29/h22-25H,3-21H2,1-2H3,(H,28,29)(H,31,32,33)
InChIKeyXFKUOVGSKYOTNE-UHFFFAOYSA-N
XLogP7.25
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.76
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1-hydroxy-2-methyltetradecan-3-yl)oxy-4-oxobut-2-enoic acid
CID 91550501
(Z)-4-oxo-4-pentadecan-6-yloxybut-2-enoic acid
CID 88546152
4-octadecan-9-yloxy-4-oxobut-2-enoic acid
CID 54294336
(Z)-4-icosan-9-yloxy-4-oxobut-2-enoic acid
CID 122673358
(E)-4-decan-5-yloxy-4-oxobut-2-enoic acid
CID 22719389
(Z)-4-(2-methyltetradecan-5-yloxy)-4-oxobut-2-enoic acid
CID 87993964
12-(3-carboxyprop-2-enoyloxy)octadecanoic acid
CID 54027120
didodecan-5-yl (E)-but-2-enedioate
CID 87334763
dodecane-3,4-disulfonic acid
CID 90992683
4-(5,8-diethyldodecan-6-yloxy)-4-oxobut-2-enoic acid
CID 173071338
1-(4-oxo-4-tridecoxybut-2-enoyl)oxypropane-1-sulfonic acid
CID 173229445
(2Z,4Z)-6-octan-3-yloxy-6-oxohexa-2,4-dienoic acid
CID 174812128

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(3-sulfotricosan-4-yloxy)but-2-enoic acid?
The IUPAC name of 4-oxo-4-(3-sulfotricosan-4-yloxy)but-2-enoic acid (CID 173246074) is 4-oxo-4-(3-sulfotricosan-4-yloxy)but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-(3-sulfotricosan-4-yloxy)but-2-enoic acid?
The canonical SMILES for 4-oxo-4-(3-sulfotricosan-4-yloxy)but-2-enoic acid is CCCCCCCCCCCCCCCCCCCC(OC(=O)C=CC(=O)O)C(CC)S(=O)(=O)O.
What is the InChIKey of 4-oxo-4-(3-sulfotricosan-4-yloxy)but-2-enoic acid?
The InChIKey is XFKUOVGSKYOTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O7S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(25(4-2)35(31,32)33)34-27(30)23-22-26(28)29/h22-25H,3-21H2,1-2H3,(H,28,29)(H,31,32,33).
What are the key properties of 4-oxo-4-(3-sulfotricosan-4-yloxy)but-2-enoic acid?
4-oxo-4-(3-sulfotricosan-4-yloxy)but-2-enoic acid has a molecular weight of 518.76 g/mol, XLogP of 7.25, 24 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(3-sulfotricosan-4-yloxy)but-2-enoic acid is sourced from PubChem (CID 173246074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).