2-butoxycarbonyl-2-tert-butyl-5-(4-methoxyphenyl)-3,3-dimethylpent-4-enoic acid

C23H34O5 — CID 68761633

IUPAC2-butoxycarbonyl-2-tert-butyl-5-(4-methoxyphenyl)-3,3-dimethylpent-4-enoic acid
SMILESCCCCOC(=O)C(C(=O)O)(C(C)(C)C)C(C)(C)C=Cc1ccc(OC)cc1
InChIInChI=1S/C23H34O5/c1-8-9-16-28-20(26)23(19(24)25,21(2,3)4)22(5,6)15-14-17-10-12-18(27-7)13-11-17/h10-15H,8-9,16H2,1-7H3,(H,24,25)
InChIKeyPLXZWGRATPDNKM-UHFFFAOYSA-N
MW390.52 g/mol
LogP5.20
Rot. Bonds9

About 2-butoxycarbonyl-2-tert-butyl-5-(4-methoxyphenyl)-3,3-dimethylpent-4-enoic acid

2-butoxycarbonyl-2-tert-butyl-5-(4-methoxyphenyl)-3,3-dimethylpent-4-enoic acid (PubChem CID 68761633) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is 2-butoxycarbonyl-2-tert-butyl-5-(4-methoxyphenyl)-3,3-dimethylpent-4-enoic acid.

Molecular Properties

Compound Name2-butoxycarbonyl-2-tert-butyl-5-(4-methoxyphenyl)-3,3-dimethylpent-4-enoic acid
PubChem CID68761633
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name2-butoxycarbonyl-2-tert-butyl-5-(4-methoxyphenyl)-3,3-dimethylpent-4-enoic acid
SMILESCCCCOC(=O)C(C(=O)O)(C(C)(C)C)C(C)(C)C=Cc1ccc(OC)cc1
InChIInChI=1S/C23H34O5/c1-8-9-16-28-20(26)23(19(24)25,21(2,3)4)22(5,6)15-14-17-10-12-18(27-7)13-11-17/h10-15H,8-9,16H2,1-7H3,(H,24,25)
InChIKeyPLXZWGRATPDNKM-UHFFFAOYSA-N
XLogP5.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 55.20
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'}

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Related Compounds

butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
tributyl 3-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]pentane-1,3,5-tricarboxylate
CID 102076685
2-butyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]hexanal
CID 138978094
1-methoxy-4-[(E)-prop-1-enyl]benzene;pentyl acetate
CID 67944883
3-(4-methoxyphenyl)-N,N-dipropylprop-2-enamide
CID 3500968
butyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 10221471
2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6450437
butyl (E)-3-(4-methoxyphenyl)prop-2-enoate;butyl prop-2-enoate;1-chloro-4-methoxybenzene;methane
CID 159862515
diethyl 2-benzyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]propanedioate
CID 11451869
1-(3,3-dimethylbut-1-enyl)-4-methoxybenzene
CID 58550641
1-[(E)-3,3-dimethylbut-1-enyl]-4-methoxybenzene
CID 10012750

Frequently Asked Questions

What is the IUPAC name of 2-butoxycarbonyl-2-tert-butyl-5-(4-methoxyphenyl)-3,3-dimethylpent-4-enoic acid?
The IUPAC name of 2-butoxycarbonyl-2-tert-butyl-5-(4-methoxyphenyl)-3,3-dimethylpent-4-enoic acid (CID 68761633) is 2-butoxycarbonyl-2-tert-butyl-5-(4-methoxyphenyl)-3,3-dimethylpent-4-enoic acid.
What is the SMILES notation for 2-butoxycarbonyl-2-tert-butyl-5-(4-methoxyphenyl)-3,3-dimethylpent-4-enoic acid?
The canonical SMILES for 2-butoxycarbonyl-2-tert-butyl-5-(4-methoxyphenyl)-3,3-dimethylpent-4-enoic acid is CCCCOC(=O)C(C(=O)O)(C(C)(C)C)C(C)(C)C=Cc1ccc(OC)cc1.
What is the InChIKey of 2-butoxycarbonyl-2-tert-butyl-5-(4-methoxyphenyl)-3,3-dimethylpent-4-enoic acid?
The InChIKey is PLXZWGRATPDNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O5/c1-8-9-16-28-20(26)23(19(24)25,21(2,3)4)22(5,6)15-14-17-10-12-18(27-7)13-11-17/h10-15H,8-9,16H2,1-7H3,(H,24,25).
What are the key properties of 2-butoxycarbonyl-2-tert-butyl-5-(4-methoxyphenyl)-3,3-dimethylpent-4-enoic acid?
2-butoxycarbonyl-2-tert-butyl-5-(4-methoxyphenyl)-3,3-dimethylpent-4-enoic acid has a molecular weight of 390.52 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxycarbonyl-2-tert-butyl-5-(4-methoxyphenyl)-3,3-dimethylpent-4-enoic acid is sourced from PubChem (CID 68761633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).