6-[2-(2-carboxyethyl)-3-[6-(4-oxo-8-propylchromen-7-yl)oxyhexyl]phenoxy]hexanoic acid

C33H42O8 — CID 10460591

IUPAC6-[2-(2-carboxyethyl)-3-[6-(4-oxo-8-propylchromen-7-yl)oxyhexyl]phenoxy]hexanoic acid
SMILESCCCc1c(OCCCCCCc2cccc(OCCCCCC(=O)O)c2CCC(=O)O)ccc2c(=O)ccoc12
InChIInChI=1S/C33H42O8/c1-2-11-27-30(18-16-26-28(34)20-23-41-33(26)27)40-21-8-4-3-6-12-24-13-10-14-29(25(24)17-19-32(37)38)39-22-9-5-7-15-31(35)36/h10,13-14,16,18,20,23H,2-9,11-12,15,17,19,21-22H2,1H3,(H,35,36)(H,37,38)
InChIKeyIVKCBTBDMXUVNK-UHFFFAOYSA-N
MW566.69 g/mol
LogP6.97
Rot. Bonds20

About 6-[2-(2-carboxyethyl)-3-[6-(4-oxo-8-propylchromen-7-yl)oxyhexyl]phenoxy]hexanoic acid

6-[2-(2-carboxyethyl)-3-[6-(4-oxo-8-propylchromen-7-yl)oxyhexyl]phenoxy]hexanoic acid (PubChem CID 10460591) has the molecular formula C33H42O8 and a molecular weight of 566.69 g/mol. Its IUPAC name is 6-[2-(2-carboxyethyl)-3-[6-(4-oxo-8-propylchromen-7-yl)oxyhexyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-(2-carboxyethyl)-3-[6-(4-oxo-8-propylchromen-7-yl)oxyhexyl]phenoxy]hexanoic acid
PubChem CID10460591
Molecular FormulaC33H42O8
Molecular Weight566.69 g/mol
Exact Mass566.29
IUPAC Name6-[2-(2-carboxyethyl)-3-[6-(4-oxo-8-propylchromen-7-yl)oxyhexyl]phenoxy]hexanoic acid
SMILESCCCc1c(OCCCCCCc2cccc(OCCCCCC(=O)O)c2CCC(=O)O)ccc2c(=O)ccoc12
InChIInChI=1S/C33H42O8/c1-2-11-27-30(18-16-26-28(34)20-23-41-33(26)27)40-21-8-4-3-6-12-24-13-10-14-29(25(24)17-19-32(37)38)39-22-9-5-7-15-31(35)36/h10,13-14,16,18,20,23H,2-9,11-12,15,17,19,21-22H2,1H3,(H,35,36)(H,37,38)
InChIKeyIVKCBTBDMXUVNK-UHFFFAOYSA-N
XLogP6.97
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.69
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid
CID 151006342
methyl 4-[2-(3-methoxy-3-oxopropyl)-3-[6-(4-oxo-8-prop-2-enylchromen-7-yl)oxyhexyl]phenoxy]butanoate
CID 54122061
3-[2-(6-hydroxyhexyl)-6-(8-methoxy-8-oxooctoxy)phenyl]propanoic acid
CID 19922033
3-(4-oxo-8-propylchromen-7-yl)oxypropyl thiocyanate
CID 15318315
3-[2-(9-methoxy-9-oxononoxy)-6-(6-methylsulfonyloxyhexyl)phenyl]propanoic acid
CID 19922050
4-(3-hydroxy-2-propylphenoxy)butanoic acid
CID 67632631
5-(2-ethylphenoxy)pentanoic acid
CID 43351498
3-[2-(6-bromohexyl)-6-(4-hydroxy-4-methylpentoxy)phenyl]propanoic acid
CID 140974935
5-[3-methoxy-4-(2-methoxybenzoyl)-2-propylphenoxy]pentanoic acid
CID 54012758
10-[2-(9-carboxynonyl)-3-pentylphenyl]decanoic acid
CID 152622243
10-[2-(9-carboxynonyl)-3-heptylphenyl]decanoic acid
CID 151550347
3-(4-oxo-7-phenylmethoxy-8-propylchromen-2-yl)propanoic acid
CID 21163139

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-carboxyethyl)-3-[6-(4-oxo-8-propylchromen-7-yl)oxyhexyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-(2-carboxyethyl)-3-[6-(4-oxo-8-propylchromen-7-yl)oxyhexyl]phenoxy]hexanoic acid (CID 10460591) is 6-[2-(2-carboxyethyl)-3-[6-(4-oxo-8-propylchromen-7-yl)oxyhexyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-(2-carboxyethyl)-3-[6-(4-oxo-8-propylchromen-7-yl)oxyhexyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-(2-carboxyethyl)-3-[6-(4-oxo-8-propylchromen-7-yl)oxyhexyl]phenoxy]hexanoic acid is CCCc1c(OCCCCCCc2cccc(OCCCCCC(=O)O)c2CCC(=O)O)ccc2c(=O)ccoc12.
What is the InChIKey of 6-[2-(2-carboxyethyl)-3-[6-(4-oxo-8-propylchromen-7-yl)oxyhexyl]phenoxy]hexanoic acid?
The InChIKey is IVKCBTBDMXUVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42O8/c1-2-11-27-30(18-16-26-28(34)20-23-41-33(26)27)40-21-8-4-3-6-12-24-13-10-14-29(25(24)17-19-32(37)38)39-22-9-5-7-15-31(35)36/h10,13-14,16,18,20,23H,2-9,11-12,15,17,19,21-22H2,1H3,(H,35,36)(H,37,38).
What are the key properties of 6-[2-(2-carboxyethyl)-3-[6-(4-oxo-8-propylchromen-7-yl)oxyhexyl]phenoxy]hexanoic acid?
6-[2-(2-carboxyethyl)-3-[6-(4-oxo-8-propylchromen-7-yl)oxyhexyl]phenoxy]hexanoic acid has a molecular weight of 566.69 g/mol, XLogP of 6.97, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-carboxyethyl)-3-[6-(4-oxo-8-propylchromen-7-yl)oxyhexyl]phenoxy]hexanoic acid is sourced from PubChem (CID 10460591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).