4-[[18-(3-carboxypropoxy)-13,26-dioxo-5-heptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),2,4,6,8,10(28),11,14,16(21),17,19,22,24-tridecaenyl]oxy]butanoic acid

C36H26O8 — CID 100913585

IUPAC4-[[18-(3-carboxypropoxy)-13,26-dioxo-5-heptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),2,4,6,8,10(28),11,14,16(21),17,19,22,24-tridecaenyl]oxy]butanoic acid
SMILESO=C(O)CCCOc1ccc2cc3ccc(=O)c4c3c(c2c1)c1c(=O)ccc2cc3ccc(OCCCC(=O)O)cc3c4c21
InChIInChI=1S/C36H26O8/c37-27-11-8-22-16-20-6-10-24(44-14-2-4-30(41)42)18-26(20)34-32(22)35(27)33-25-17-23(43-13-1-3-29(39)40)9-5-19(25)15-21-7-12-28(38)36(34)31(21)33/h5-12,15-18H,1-4,13-14H2,(H,39,40)(H,41,42)
InChIKeyWJEZUUBPWLONHJ-UHFFFAOYSA-N
MW586.60 g/mol
LogP6.69
Rot. Bonds10

About 4-[[18-(3-carboxypropoxy)-13,26-dioxo-5-heptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),2,4,6,8,10(28),11,14,16(21),17,19,22,24-tridecaenyl]oxy]butanoic acid

4-[[18-(3-carboxypropoxy)-13,26-dioxo-5-heptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),2,4,6,8,10(28),11,14,16(21),17,19,22,24-tridecaenyl]oxy]butanoic acid (PubChem CID 100913585) has the molecular formula C36H26O8 and a molecular weight of 586.60 g/mol. Its IUPAC name is 4-[[18-(3-carboxypropoxy)-13,26-dioxo-5-heptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),2,4,6,8,10(28),11,14,16(21),17,19,22,24-tridecaenyl]oxy]butanoic acid.

Molecular Properties

Compound Name4-[[18-(3-carboxypropoxy)-13,26-dioxo-5-heptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),2,4,6,8,10(28),11,14,16(21),17,19,22,24-tridecaenyl]oxy]butanoic acid
PubChem CID100913585
Molecular FormulaC36H26O8
Molecular Weight586.60 g/mol
Exact Mass586.16
IUPAC Name4-[[18-(3-carboxypropoxy)-13,26-dioxo-5-heptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),2,4,6,8,10(28),11,14,16(21),17,19,22,24-tridecaenyl]oxy]butanoic acid
SMILESO=C(O)CCCOc1ccc2cc3ccc(=O)c4c3c(c2c1)c1c(=O)ccc2cc3ccc(OCCCC(=O)O)cc3c4c21
InChIInChI=1S/C36H26O8/c37-27-11-8-22-16-20-6-10-24(44-14-2-4-30(41)42)18-26(20)34-32(22)35(27)33-25-17-23(43-13-1-3-29(39)40)9-5-19(25)15-21-7-12-28(38)36(34)31(21)33/h5-12,15-18H,1-4,13-14H2,(H,39,40)(H,41,42)
InChIKeyWJEZUUBPWLONHJ-UHFFFAOYSA-N
XLogP6.69
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.60
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[[18-(3-carboxypropoxy)-13,26-dioxo-5-heptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),2,4,6,8,10(28),11,14,16(21),17,19,22,24-tridecaenyl]oxy]butanoic acid with MolForge

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Related Compounds

7-naphthalen-2-yloxyheptanoic acid
CID 39371628
3-(3-carboxypropoxy)acridine-9-carboxylic acid
CID 15288359
4-(4-aminophenoxy)butanoic acid
CID 14451763
5-naphthalen-1-yloxypentanoic acid;5-naphthalen-2-yloxypentanoic acid
CID 138543521
4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]butanoic acid
CID 20991440
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
7-naphthalen-2-yloxyhept-1-en-2-ol;7-phenoxyheptanoic acid
CID 142555258
4-[4-(4-methylphenyl)phenoxy]butanoic acid
CID 22680200
4-(3-fluoro-4-methoxyphenoxy)butanoic acid
CID 14661621
4-(4-bromo-3-formylphenoxy)butanoic acid
CID 19921916
2-(7-butoxynaphthalen-1-yl)acetic acid
CID 19085996
4-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]butanoic acid
CID 142606333

Frequently Asked Questions

What is the IUPAC name of 4-[[18-(3-carboxypropoxy)-13,26-dioxo-5-heptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),2,4,6,8,10(28),11,14,16(21),17,19,22,24-tridecaenyl]oxy]butanoic acid?
The IUPAC name of 4-[[18-(3-carboxypropoxy)-13,26-dioxo-5-heptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),2,4,6,8,10(28),11,14,16(21),17,19,22,24-tridecaenyl]oxy]butanoic acid (CID 100913585) is 4-[[18-(3-carboxypropoxy)-13,26-dioxo-5-heptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),2,4,6,8,10(28),11,14,16(21),17,19,22,24-tridecaenyl]oxy]butanoic acid.
What is the SMILES notation for 4-[[18-(3-carboxypropoxy)-13,26-dioxo-5-heptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),2,4,6,8,10(28),11,14,16(21),17,19,22,24-tridecaenyl]oxy]butanoic acid?
The canonical SMILES for 4-[[18-(3-carboxypropoxy)-13,26-dioxo-5-heptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),2,4,6,8,10(28),11,14,16(21),17,19,22,24-tridecaenyl]oxy]butanoic acid is O=C(O)CCCOc1ccc2cc3ccc(=O)c4c3c(c2c1)c1c(=O)ccc2cc3ccc(OCCCC(=O)O)cc3c4c21.
What is the InChIKey of 4-[[18-(3-carboxypropoxy)-13,26-dioxo-5-heptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),2,4,6,8,10(28),11,14,16(21),17,19,22,24-tridecaenyl]oxy]butanoic acid?
The InChIKey is WJEZUUBPWLONHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26O8/c37-27-11-8-22-16-20-6-10-24(44-14-2-4-30(41)42)18-26(20)34-32(22)35(27)33-25-17-23(43-13-1-3-29(39)40)9-5-19(25)15-21-7-12-28(38)36(34)31(21)33/h5-12,15-18H,1-4,13-14H2,(H,39,40)(H,41,42).
What are the key properties of 4-[[18-(3-carboxypropoxy)-13,26-dioxo-5-heptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),2,4,6,8,10(28),11,14,16(21),17,19,22,24-tridecaenyl]oxy]butanoic acid?
4-[[18-(3-carboxypropoxy)-13,26-dioxo-5-heptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),2,4,6,8,10(28),11,14,16(21),17,19,22,24-tridecaenyl]oxy]butanoic acid has a molecular weight of 586.60 g/mol, XLogP of 6.69, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[18-(3-carboxypropoxy)-13,26-dioxo-5-heptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),2,4,6,8,10(28),11,14,16(21),17,19,22,24-tridecaenyl]oxy]butanoic acid is sourced from PubChem (CID 100913585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).