2-butan-2-yloxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]pent-4-enoic acid

C25H38O5 — CID 70148221

IUPAC2-butan-2-yloxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]pent-4-enoic acid
SMILESC=CCC(CCc1ccc(OCCCCCCC)cc1)(C(=O)O)C(=O)OC(C)CC
InChIInChI=1S/C25H38O5/c1-5-8-9-10-11-19-29-22-14-12-21(13-15-22)16-18-25(17-6-2,23(26)27)24(28)30-20(4)7-3/h6,12-15,20H,2,5,7-11,16-19H2,1,3-4H3,(H,26,27)
InChIKeyMXCKIIDNCYFEMR-UHFFFAOYSA-N
MW418.57 g/mol
LogP5.96
Rot. Bonds16

About 2-butan-2-yloxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]pent-4-enoic acid

2-butan-2-yloxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]pent-4-enoic acid (PubChem CID 70148221) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is 2-butan-2-yloxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]pent-4-enoic acid.

Molecular Properties

Compound Name2-butan-2-yloxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]pent-4-enoic acid
PubChem CID70148221
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name2-butan-2-yloxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]pent-4-enoic acid
SMILESC=CCC(CCc1ccc(OCCCCCCC)cc1)(C(=O)O)C(=O)OC(C)CC
InChIInChI=1S/C25H38O5/c1-5-8-9-10-11-19-29-22-14-12-21(13-15-22)16-18-25(17-6-2,23(26)27)24(28)30-20(4)7-3/h6,12-15,20H,2,5,7-11,16-19H2,1,3-4H3,(H,26,27)
InChIKeyMXCKIIDNCYFEMR-UHFFFAOYSA-N
XLogP5.96
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate;2-ethoxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]hexanoic acid
CID 70146121
2-butan-2-yloxycarbonyl-2-[2-(4-octylphenyl)ethyl]-5-(oxan-2-yloxy)pentanoic acid
CID 70148000
diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate
CID 10812754
2-ethoxycarbonyl-4-(4-heptoxyphenyl)-2-methylbutanoic acid
CID 10690152
butan-2-yl 4-hexoxybenzoate
CID 82186259
(4R)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid
CID 11772019
butan-2-yl 4-pentoxybenzoate
CID 82186273
2-[2-(4-heptoxyphenyl)ethyl]propanedioic acid
CID 22618800
2-amino-2-[2-(4-heptoxyphenyl)ethyl]-3-methylbutan-1-ol;hydrochloride
CID 22439347
4-[4-(4-decoxyphenyl)phenyl]butan-2-ol
CID 18927874
[(2S)-butan-2-yl] 4-[2-ethenyl-4-(4-hexoxyphenyl)phenyl]benzoate
CID 102420252
6-(4-hexylphenoxy)hexyl 2-methylbutanoate
CID 59705797

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]pent-4-enoic acid?
The IUPAC name of 2-butan-2-yloxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]pent-4-enoic acid (CID 70148221) is 2-butan-2-yloxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]pent-4-enoic acid.
What is the SMILES notation for 2-butan-2-yloxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]pent-4-enoic acid?
The canonical SMILES for 2-butan-2-yloxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]pent-4-enoic acid is C=CCC(CCc1ccc(OCCCCCCC)cc1)(C(=O)O)C(=O)OC(C)CC.
What is the InChIKey of 2-butan-2-yloxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]pent-4-enoic acid?
The InChIKey is MXCKIIDNCYFEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O5/c1-5-8-9-10-11-19-29-22-14-12-21(13-15-22)16-18-25(17-6-2,23(26)27)24(28)30-20(4)7-3/h6,12-15,20H,2,5,7-11,16-19H2,1,3-4H3,(H,26,27).
What are the key properties of 2-butan-2-yloxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]pent-4-enoic acid?
2-butan-2-yloxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]pent-4-enoic acid has a molecular weight of 418.57 g/mol, XLogP of 5.96, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]pent-4-enoic acid is sourced from PubChem (CID 70148221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).