2,4-dihydroxybenzaldehyde;5-(4-formyl-3-hydroxyphenoxy)pentanoic acid;methyl 5-(4-formyl-3-hydroxyphenoxy)pentanoate;molecular iodine

C32H36I2O13 — CID 162242212

IUPAC2,4-dihydroxybenzaldehyde;5-(4-formyl-3-hydroxyphenoxy)pentanoic acid;methyl 5-(4-formyl-3-hydroxyphenoxy)pentanoate;molecular iodine
SMILESCOC(=O)CCCCOc1ccc(C=O)c(O)c1.II.O=Cc1ccc(O)cc1O.O=Cc1ccc(OCCCCC(=O)O)cc1O
InChIInChI=1S/C13H16O5.C12H14O5.C7H6O3.I2/c1-17-13(16)4-2-3-7-18-11-6-5-10(9-14)12(15)8-11;13-8-9-4-5-10(7-11(9)14)17-6-2-1-3-12(15)16;8-4-5-1-2-6(9)3-7(5)10;1-2/h5-6,8-9,15H,2-4,7H2,1H3;4-5,7-8,14H,1-3,6H2,(H,15,16);1-4,9-10H;
InChIKeyZWVUHRKIGCWLNU-UHFFFAOYSA-N
MW882.43 g/mol
LogP6.45
Rot. Bonds15

About 2,4-dihydroxybenzaldehyde;5-(4-formyl-3-hydroxyphenoxy)pentanoic acid;methyl 5-(4-formyl-3-hydroxyphenoxy)pentanoate;molecular iodine

2,4-dihydroxybenzaldehyde;5-(4-formyl-3-hydroxyphenoxy)pentanoic acid;methyl 5-(4-formyl-3-hydroxyphenoxy)pentanoate;molecular iodine (PubChem CID 162242212) has the molecular formula C32H36I2O13 and a molecular weight of 882.43 g/mol. Its IUPAC name is 2,4-dihydroxybenzaldehyde;5-(4-formyl-3-hydroxyphenoxy)pentanoic acid;methyl 5-(4-formyl-3-hydroxyphenoxy)pentanoate;molecular iodine.

Molecular Properties

Compound Name2,4-dihydroxybenzaldehyde;5-(4-formyl-3-hydroxyphenoxy)pentanoic acid;methyl 5-(4-formyl-3-hydroxyphenoxy)pentanoate;molecular iodine
PubChem CID162242212
Molecular FormulaC32H36I2O13
Molecular Weight882.43 g/mol
Exact Mass882.02
IUPAC Name2,4-dihydroxybenzaldehyde;5-(4-formyl-3-hydroxyphenoxy)pentanoic acid;methyl 5-(4-formyl-3-hydroxyphenoxy)pentanoate;molecular iodine
SMILESCOC(=O)CCCCOc1ccc(C=O)c(O)c1.II.O=Cc1ccc(O)cc1O.O=Cc1ccc(OCCCCC(=O)O)cc1O
InChIInChI=1S/C13H16O5.C12H14O5.C7H6O3.I2/c1-17-13(16)4-2-3-7-18-11-6-5-10(9-14)12(15)8-11;13-8-9-4-5-10(7-11(9)14)17-6-2-1-3-12(15)16;8-4-5-1-2-6(9)3-7(5)10;1-2/h5-6,8-9,15H,2-4,7H2,1H3;4-5,7-8,14H,1-3,6H2,(H,15,16);1-4,9-10H;
InChIKeyZWVUHRKIGCWLNU-UHFFFAOYSA-N
XLogP6.45
TPSA214.19 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.43
LogP ≤ 56.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-formyl-3-hydroxyphenoxy)butanoate
CID 19603738
4-(4-formyl-3-hydroxyphenoxy)-N-methylbutanamide
CID 142179795
methyl 5-(4-formyl-3-prop-2-enoxyphenoxy)pentanoate
CID 11616291
4-hexoxy-2-hydroxybenzaldehyde
CID 13147236
4-(4-formyl-3-methoxyphenoxy)butanoic acid
CID 2759226
2-hydroxy-4-(3-hydroxypropoxy)benzaldehyde
CID 86617706
methyl 10-[4-(4-hydroxyphenyl)phenoxy]decanoate
CID 139088543
4-(2-dodecoxyethoxy)-2-hydroxybenzaldehyde
CID 10291540
methyl 11-(4-iodophenoxy)undecanoate
CID 58773804
4-(4-bromo-3-formylphenoxy)butanoic acid
CID 19921916
ethyl 2-(4-formyl-3-hydroxyphenoxy)acetate
CID 13400689
7-(4-formylphenoxy)heptanoic acid
CID 169448959

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxybenzaldehyde;5-(4-formyl-3-hydroxyphenoxy)pentanoic acid;methyl 5-(4-formyl-3-hydroxyphenoxy)pentanoate;molecular iodine?
The IUPAC name of 2,4-dihydroxybenzaldehyde;5-(4-formyl-3-hydroxyphenoxy)pentanoic acid;methyl 5-(4-formyl-3-hydroxyphenoxy)pentanoate;molecular iodine (CID 162242212) is 2,4-dihydroxybenzaldehyde;5-(4-formyl-3-hydroxyphenoxy)pentanoic acid;methyl 5-(4-formyl-3-hydroxyphenoxy)pentanoate;molecular iodine.
What is the SMILES notation for 2,4-dihydroxybenzaldehyde;5-(4-formyl-3-hydroxyphenoxy)pentanoic acid;methyl 5-(4-formyl-3-hydroxyphenoxy)pentanoate;molecular iodine?
The canonical SMILES for 2,4-dihydroxybenzaldehyde;5-(4-formyl-3-hydroxyphenoxy)pentanoic acid;methyl 5-(4-formyl-3-hydroxyphenoxy)pentanoate;molecular iodine is COC(=O)CCCCOc1ccc(C=O)c(O)c1.II.O=Cc1ccc(O)cc1O.O=Cc1ccc(OCCCCC(=O)O)cc1O.
What is the InChIKey of 2,4-dihydroxybenzaldehyde;5-(4-formyl-3-hydroxyphenoxy)pentanoic acid;methyl 5-(4-formyl-3-hydroxyphenoxy)pentanoate;molecular iodine?
The InChIKey is ZWVUHRKIGCWLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5.C12H14O5.C7H6O3.I2/c1-17-13(16)4-2-3-7-18-11-6-5-10(9-14)12(15)8-11;13-8-9-4-5-10(7-11(9)14)17-6-2-1-3-12(15)16;8-4-5-1-2-6(9)3-7(5)10;1-2/h5-6,8-9,15H,2-4,7H2,1H3;4-5,7-8,14H,1-3,6H2,(H,15,16);1-4,9-10H;.
What are the key properties of 2,4-dihydroxybenzaldehyde;5-(4-formyl-3-hydroxyphenoxy)pentanoic acid;methyl 5-(4-formyl-3-hydroxyphenoxy)pentanoate;molecular iodine?
2,4-dihydroxybenzaldehyde;5-(4-formyl-3-hydroxyphenoxy)pentanoic acid;methyl 5-(4-formyl-3-hydroxyphenoxy)pentanoate;molecular iodine has a molecular weight of 882.43 g/mol, XLogP of 6.45, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxybenzaldehyde;5-(4-formyl-3-hydroxyphenoxy)pentanoic acid;methyl 5-(4-formyl-3-hydroxyphenoxy)pentanoate;molecular iodine is sourced from PubChem (CID 162242212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).