diethyl 2-[2-(4-heptoxyphenyl)pent-4-enyl]propanedioate

C25H38O5 — CID 67605035

IUPACdiethyl 2-[2-(4-heptoxyphenyl)pent-4-enyl]propanedioate
SMILESC=CCC(CC(C(=O)OCC)C(=O)OCC)c1ccc(OCCCCCCC)cc1
InChIInChI=1S/C25H38O5/c1-5-9-10-11-12-18-30-22-16-14-20(15-17-22)21(13-6-2)19-23(24(26)28-7-3)25(27)29-8-4/h6,14-17,21,23H,2,5,7-13,18-19H2,1,3-4H3
InChIKeyFIXMWGDKLPYZQN-UHFFFAOYSA-N
MW418.57 g/mol
LogP5.83
Rot. Bonds16

About diethyl 2-[2-(4-heptoxyphenyl)pent-4-enyl]propanedioate

diethyl 2-[2-(4-heptoxyphenyl)pent-4-enyl]propanedioate (PubChem CID 67605035) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is diethyl 2-[2-(4-heptoxyphenyl)pent-4-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(4-heptoxyphenyl)pent-4-enyl]propanedioate
PubChem CID67605035
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Namediethyl 2-[2-(4-heptoxyphenyl)pent-4-enyl]propanedioate
SMILESC=CCC(CC(C(=O)OCC)C(=O)OCC)c1ccc(OCCCCCCC)cc1
InChIInChI=1S/C25H38O5/c1-5-9-10-11-12-18-30-22-16-14-20(15-17-22)21(13-6-2)19-23(24(26)28-7-3)25(27)29-8-4/h6,14-17,21,23H,2,5,7-13,18-19H2,1,3-4H3
InChIKeyFIXMWGDKLPYZQN-UHFFFAOYSA-N
XLogP5.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-O-ethyl 3-O-(4-octoxyphenyl) 2-ethylpropanedioate
CID 57046467
ethyl 2-(4-heptoxyphenyl)-2-(4-methylphenyl)acetate
CID 54086655
2-[4-(4-octoxyphenyl)phenyl]propane-1,3-diol
CID 70414830
ethyl (Z)-2-[4-[(Z)-octadec-9-enoxy]phenyl]octadec-9-enoate
CID 67397907
ethyl 2-(4-hexoxyphenyl)acetate
CID 19797927
ethyl 4-octoxybenzoate
CID 18955745
(4-hexadecoxyphenyl) prop-2-enoate
CID 141237346
ethyl 4-decoxybenzoate
CID 3706251
(4-hexoxyphenyl) prop-2-enoate
CID 71357716
1-[4-(4-pentoxyphenyl)phenyl]prop-2-en-1-ol
CID 70442593
[4-(4-octadecoxyphenyl)phenyl] prop-2-enoate
CID 122382243
2-[4-[1-amino-3-(4-heptoxyphenyl)propan-2-yl]phenyl]-3-(4-heptoxyphenyl)propan-1-amine
CID 19885129

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(4-heptoxyphenyl)pent-4-enyl]propanedioate?
The IUPAC name of diethyl 2-[2-(4-heptoxyphenyl)pent-4-enyl]propanedioate (CID 67605035) is diethyl 2-[2-(4-heptoxyphenyl)pent-4-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-(4-heptoxyphenyl)pent-4-enyl]propanedioate?
The canonical SMILES for diethyl 2-[2-(4-heptoxyphenyl)pent-4-enyl]propanedioate is C=CCC(CC(C(=O)OCC)C(=O)OCC)c1ccc(OCCCCCCC)cc1.
What is the InChIKey of diethyl 2-[2-(4-heptoxyphenyl)pent-4-enyl]propanedioate?
The InChIKey is FIXMWGDKLPYZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O5/c1-5-9-10-11-12-18-30-22-16-14-20(15-17-22)21(13-6-2)19-23(24(26)28-7-3)25(27)29-8-4/h6,14-17,21,23H,2,5,7-13,18-19H2,1,3-4H3.
What are the key properties of diethyl 2-[2-(4-heptoxyphenyl)pent-4-enyl]propanedioate?
diethyl 2-[2-(4-heptoxyphenyl)pent-4-enyl]propanedioate has a molecular weight of 418.57 g/mol, XLogP of 5.83, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(4-heptoxyphenyl)pent-4-enyl]propanedioate is sourced from PubChem (CID 67605035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).