diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate;2-ethoxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]hexanoic acid

C50H80O10 — CID 70146121

IUPACdiethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate;2-ethoxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]hexanoic acid
SMILESCCCCCCCOc1ccc(CCC(CCCC)(C(=O)O)C(=O)OCC)cc1.CCCCCCCOc1ccc(CCC(CCCC)(C(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C26H42O5.C24H38O5/c1-5-9-11-12-13-21-31-23-16-14-22(15-17-23)18-20-26(19-10-6-2,24(27)29-7-3)25(28)30-8-4;1-4-7-9-10-11-19-29-21-14-12-20(13-15-21)16-18-24(22(25)26,17-8-5-2)23(27)28-6-3/h14-17H,5-13,18-21H2,1-4H3;12-15H,4-11,16-19H2,1-3H3,(H,25,26)
InChIKeyRPFFPWKCNSWQAS-UHFFFAOYSA-N
MW841.18 g/mol
LogP12.06
Rot. Bonds33

About diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate;2-ethoxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]hexanoic acid

diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate;2-ethoxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]hexanoic acid (PubChem CID 70146121) has the molecular formula C50H80O10 and a molecular weight of 841.18 g/mol. Its IUPAC name is diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate;2-ethoxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]hexanoic acid.

Molecular Properties

Compound Namediethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate;2-ethoxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]hexanoic acid
PubChem CID70146121
Molecular FormulaC50H80O10
Molecular Weight841.18 g/mol
Exact Mass840.58
IUPAC Namediethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate;2-ethoxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]hexanoic acid
SMILESCCCCCCCOc1ccc(CCC(CCCC)(C(=O)O)C(=O)OCC)cc1.CCCCCCCOc1ccc(CCC(CCCC)(C(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C26H42O5.C24H38O5/c1-5-9-11-12-13-21-31-23-16-14-22(15-17-23)18-20-26(19-10-6-2,24(27)29-7-3)25(28)30-8-4;1-4-7-9-10-11-19-29-21-14-12-20(13-15-21)16-18-24(22(25)26,17-8-5-2)23(27)28-6-3/h14-17H,5-13,18-21H2,1-4H3;12-15H,4-11,16-19H2,1-3H3,(H,25,26)
InChIKeyRPFFPWKCNSWQAS-UHFFFAOYSA-N
XLogP12.06
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds33
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.18
LogP ≤ 512.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate
CID 10812754
2-ethoxycarbonyl-4-(4-heptoxyphenyl)-2-methylbutanoic acid
CID 10690152
(4R)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid
CID 11772019
ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)heptanoate
CID 22618779
ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-[(methoxycarbonylamino)methyl]pentanoate
CID 139719762
2-butan-2-yloxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]pent-4-enoic acid
CID 70148221
[2-(acetyloxymethyl)-2-amino-4-(4-heptoxyphenyl)butyl] acetate
CID 10810592
diethyl 2-[3-(4-methylphenyl)propyl]-2-(2-phenylethyl)propanedioate
CID 70552408
2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol
CID 11483309
2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol
CID 11223128
ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)pent-4-ynoate
CID 22618844
ethyl 2-amino-2-methyl-5-(4-propylphenoxy)pentanoate
CID 62549258

Frequently Asked Questions

What is the IUPAC name of diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate;2-ethoxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]hexanoic acid?
The IUPAC name of diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate;2-ethoxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]hexanoic acid (CID 70146121) is diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate;2-ethoxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]hexanoic acid.
What is the SMILES notation for diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate;2-ethoxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]hexanoic acid?
The canonical SMILES for diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate;2-ethoxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]hexanoic acid is CCCCCCCOc1ccc(CCC(CCCC)(C(=O)O)C(=O)OCC)cc1.CCCCCCCOc1ccc(CCC(CCCC)(C(=O)OCC)C(=O)OCC)cc1.
What is the InChIKey of diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate;2-ethoxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]hexanoic acid?
The InChIKey is RPFFPWKCNSWQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O5.C24H38O5/c1-5-9-11-12-13-21-31-23-16-14-22(15-17-23)18-20-26(19-10-6-2,24(27)29-7-3)25(28)30-8-4;1-4-7-9-10-11-19-29-21-14-12-20(13-15-21)16-18-24(22(25)26,17-8-5-2)23(27)28-6-3/h14-17H,5-13,18-21H2,1-4H3;12-15H,4-11,16-19H2,1-3H3,(H,25,26).
What are the key properties of diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate;2-ethoxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]hexanoic acid?
diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate;2-ethoxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]hexanoic acid has a molecular weight of 841.18 g/mol, XLogP of 12.06, 33 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate;2-ethoxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]hexanoic acid is sourced from PubChem (CID 70146121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).