[4-(4,4-dihydroxybutanoyloxy)-2,3-bis(ethenyl)naphthalen-1-yl] 4,4-dihydroxybutanoate

C22H24O8 — CID 163881060

IUPAC[4-(4,4-dihydroxybutanoyloxy)-2,3-bis(ethenyl)naphthalen-1-yl] 4,4-dihydroxybutanoate
SMILESC=Cc1c(C=C)c(OC(=O)CCC(O)O)c2ccccc2c1OC(=O)CCC(O)O
InChIInChI=1S/C22H24O8/c1-3-13-14(4-2)22(30-20(28)12-10-18(25)26)16-8-6-5-7-15(16)21(13)29-19(27)11-9-17(23)24/h3-8,17-18,23-26H,1-2,9-12H2
InChIKeyPTFSQQIOIUDVFR-UHFFFAOYSA-N
MW416.43 g/mol
LogP2.12
Rot. Bonds10

About [4-(4,4-dihydroxybutanoyloxy)-2,3-bis(ethenyl)naphthalen-1-yl] 4,4-dihydroxybutanoate

[4-(4,4-dihydroxybutanoyloxy)-2,3-bis(ethenyl)naphthalen-1-yl] 4,4-dihydroxybutanoate (PubChem CID 163881060) has the molecular formula C22H24O8 and a molecular weight of 416.43 g/mol. Its IUPAC name is [4-(4,4-dihydroxybutanoyloxy)-2,3-bis(ethenyl)naphthalen-1-yl] 4,4-dihydroxybutanoate.

Molecular Properties

Compound Name[4-(4,4-dihydroxybutanoyloxy)-2,3-bis(ethenyl)naphthalen-1-yl] 4,4-dihydroxybutanoate
PubChem CID163881060
Molecular FormulaC22H24O8
Molecular Weight416.43 g/mol
Exact Mass416.15
IUPAC Name[4-(4,4-dihydroxybutanoyloxy)-2,3-bis(ethenyl)naphthalen-1-yl] 4,4-dihydroxybutanoate
SMILESC=Cc1c(C=C)c(OC(=O)CCC(O)O)c2ccccc2c1OC(=O)CCC(O)O
InChIInChI=1S/C22H24O8/c1-3-13-14(4-2)22(30-20(28)12-10-18(25)26)16-8-6-5-7-15(16)21(13)29-19(27)11-9-17(23)24/h3-8,17-18,23-26H,1-2,9-12H2
InChIKeyPTFSQQIOIUDVFR-UHFFFAOYSA-N
XLogP2.12
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl 4-hydroxyoctanoate
CID 174869154
(10-butanoyloxy-3-methylanthracen-9-yl) butanoate
CID 135239818
[1-(2-butanoyloxynaphthalen-1-yl)naphthalen-2-yl] butanoate
CID 11004443
phenyl butanoate
CID 20354
(2,6-dihydroxyphenyl) butanoate
CID 91363565
diphenyl (2S)-2-formamidopentanedioate
CID 174477381
4-[4-(3-carboxypropanoyloxy)-3-methylnaphthalen-1-yl]oxy-4-oxobutanoic acid
CID 131751495
(2,3-dimethyl-10-nonanoyloxyanthracen-9-yl) nonanoate
CID 135239615
(3-methoxy-4-nonanoyloxynaphthalen-1-yl) nonanoate
CID 153323087
S-(1-ethenylnaphthalen-2-yl) ethanethioate
CID 139751971
[10-(3-cyclohexylpropanoyloxy)anthracen-9-yl] 3-cyclohexylpropanoate
CID 145382727
(2-chlorophenyl) pent-4-enoate
CID 66826844

Frequently Asked Questions

What is the IUPAC name of [4-(4,4-dihydroxybutanoyloxy)-2,3-bis(ethenyl)naphthalen-1-yl] 4,4-dihydroxybutanoate?
The IUPAC name of [4-(4,4-dihydroxybutanoyloxy)-2,3-bis(ethenyl)naphthalen-1-yl] 4,4-dihydroxybutanoate (CID 163881060) is [4-(4,4-dihydroxybutanoyloxy)-2,3-bis(ethenyl)naphthalen-1-yl] 4,4-dihydroxybutanoate.
What is the SMILES notation for [4-(4,4-dihydroxybutanoyloxy)-2,3-bis(ethenyl)naphthalen-1-yl] 4,4-dihydroxybutanoate?
The canonical SMILES for [4-(4,4-dihydroxybutanoyloxy)-2,3-bis(ethenyl)naphthalen-1-yl] 4,4-dihydroxybutanoate is C=Cc1c(C=C)c(OC(=O)CCC(O)O)c2ccccc2c1OC(=O)CCC(O)O.
What is the InChIKey of [4-(4,4-dihydroxybutanoyloxy)-2,3-bis(ethenyl)naphthalen-1-yl] 4,4-dihydroxybutanoate?
The InChIKey is PTFSQQIOIUDVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O8/c1-3-13-14(4-2)22(30-20(28)12-10-18(25)26)16-8-6-5-7-15(16)21(13)29-19(27)11-9-17(23)24/h3-8,17-18,23-26H,1-2,9-12H2.
What are the key properties of [4-(4,4-dihydroxybutanoyloxy)-2,3-bis(ethenyl)naphthalen-1-yl] 4,4-dihydroxybutanoate?
[4-(4,4-dihydroxybutanoyloxy)-2,3-bis(ethenyl)naphthalen-1-yl] 4,4-dihydroxybutanoate has a molecular weight of 416.43 g/mol, XLogP of 2.12, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,4-dihydroxybutanoyloxy)-2,3-bis(ethenyl)naphthalen-1-yl] 4,4-dihydroxybutanoate is sourced from PubChem (CID 163881060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).