bis[4-(1-formylcyclopropyl)phenyl] 2-butylpropanedioate

C27H28O6 — CID 174397088

IUPACbis[4-(1-formylcyclopropyl)phenyl] 2-butylpropanedioate
SMILESCCCCC(C(=O)Oc1ccc(C2(C=O)CC2)cc1)C(=O)Oc1ccc(C2(C=O)CC2)cc1
InChIInChI=1S/C27H28O6/c1-2-3-4-23(24(30)32-21-9-5-19(6-10-21)26(17-28)13-14-26)25(31)33-22-11-7-20(8-12-22)27(18-29)15-16-27/h5-12,17-18,23H,2-4,13-16H2,1H3
InChIKeySIVGOTRLPJWFJQ-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.47
Rot. Bonds11

About bis[4-(1-formylcyclopropyl)phenyl] 2-butylpropanedioate

bis[4-(1-formylcyclopropyl)phenyl] 2-butylpropanedioate (PubChem CID 174397088) has the molecular formula C27H28O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is bis[4-(1-formylcyclopropyl)phenyl] 2-butylpropanedioate.

Molecular Properties

Compound Namebis[4-(1-formylcyclopropyl)phenyl] 2-butylpropanedioate
PubChem CID174397088
Molecular FormulaC27H28O6
Molecular Weight448.52 g/mol
Exact Mass448.19
IUPAC Namebis[4-(1-formylcyclopropyl)phenyl] 2-butylpropanedioate
SMILESCCCCC(C(=O)Oc1ccc(C2(C=O)CC2)cc1)C(=O)Oc1ccc(C2(C=O)CC2)cc1
InChIInChI=1S/C27H28O6/c1-2-3-4-23(24(30)32-21-9-5-19(6-10-21)26(17-28)13-14-26)25(31)33-22-11-7-20(8-12-22)27(18-29)15-16-27/h5-12,17-18,23H,2-4,13-16H2,1H3
InChIKeySIVGOTRLPJWFJQ-UHFFFAOYSA-N
XLogP4.47
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[4-(1-formylcyclopropyl)phenyl] 2-butylpropanedioate?
The IUPAC name of bis[4-(1-formylcyclopropyl)phenyl] 2-butylpropanedioate (CID 174397088) is bis[4-(1-formylcyclopropyl)phenyl] 2-butylpropanedioate.
What is the SMILES notation for bis[4-(1-formylcyclopropyl)phenyl] 2-butylpropanedioate?
The canonical SMILES for bis[4-(1-formylcyclopropyl)phenyl] 2-butylpropanedioate is CCCCC(C(=O)Oc1ccc(C2(C=O)CC2)cc1)C(=O)Oc1ccc(C2(C=O)CC2)cc1.
What is the InChIKey of bis[4-(1-formylcyclopropyl)phenyl] 2-butylpropanedioate?
The InChIKey is SIVGOTRLPJWFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O6/c1-2-3-4-23(24(30)32-21-9-5-19(6-10-21)26(17-28)13-14-26)25(31)33-22-11-7-20(8-12-22)27(18-29)15-16-27/h5-12,17-18,23H,2-4,13-16H2,1H3.
What are the key properties of bis[4-(1-formylcyclopropyl)phenyl] 2-butylpropanedioate?
bis[4-(1-formylcyclopropyl)phenyl] 2-butylpropanedioate has a molecular weight of 448.52 g/mol, XLogP of 4.47, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(1-formylcyclopropyl)phenyl] 2-butylpropanedioate is sourced from PubChem (CID 174397088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).