2-acetamido-2-[4-[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]cyclohexyl]hex-5-enoic acid

C23H30ClNO5 — CID 66833285

IUPAC2-acetamido-2-[4-[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]cyclohexyl]hex-5-enoic acid
SMILESC=CCCC(NC(C)=O)(C(=O)O)C1CCC(C2(c3ccc(Cl)cc3)OCCO2)CC1
InChIInChI=1S/C23H30ClNO5/c1-3-4-13-22(21(27)28,25-16(2)26)17-5-7-18(8-6-17)23(29-14-15-30-23)19-9-11-20(24)12-10-19/h3,9-12,17-18H,1,4-8,13-15H2,2H3,(H,25,26)(H,27,28)
InChIKeyJWKSKAADLRIJFT-UHFFFAOYSA-N
MW435.95 g/mol
LogP4.27
Rot. Bonds8

About 2-acetamido-2-[4-[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]cyclohexyl]hex-5-enoic acid

2-acetamido-2-[4-[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]cyclohexyl]hex-5-enoic acid (PubChem CID 66833285) has the molecular formula C23H30ClNO5 and a molecular weight of 435.95 g/mol. Its IUPAC name is 2-acetamido-2-[4-[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]cyclohexyl]hex-5-enoic acid.

Molecular Properties

Compound Name2-acetamido-2-[4-[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]cyclohexyl]hex-5-enoic acid
PubChem CID66833285
Molecular FormulaC23H30ClNO5
Molecular Weight435.95 g/mol
Exact Mass435.18
IUPAC Name2-acetamido-2-[4-[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]cyclohexyl]hex-5-enoic acid
SMILESC=CCCC(NC(C)=O)(C(=O)O)C1CCC(C2(c3ccc(Cl)cc3)OCCO2)CC1
InChIInChI=1S/C23H30ClNO5/c1-3-4-13-22(21(27)28,25-16(2)26)17-5-7-18(8-6-17)23(29-14-15-30-23)19-9-11-20(24)12-10-19/h3,9-12,17-18H,1,4-8,13-15H2,2H3,(H,25,26)(H,27,28)
InChIKeyJWKSKAADLRIJFT-UHFFFAOYSA-N
XLogP4.27
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-[4-[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]cyclohexyl]hex-5-enoic acid?
The IUPAC name of 2-acetamido-2-[4-[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]cyclohexyl]hex-5-enoic acid (CID 66833285) is 2-acetamido-2-[4-[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]cyclohexyl]hex-5-enoic acid.
What is the SMILES notation for 2-acetamido-2-[4-[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]cyclohexyl]hex-5-enoic acid?
The canonical SMILES for 2-acetamido-2-[4-[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]cyclohexyl]hex-5-enoic acid is C=CCCC(NC(C)=O)(C(=O)O)C1CCC(C2(c3ccc(Cl)cc3)OCCO2)CC1.
What is the InChIKey of 2-acetamido-2-[4-[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]cyclohexyl]hex-5-enoic acid?
The InChIKey is JWKSKAADLRIJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClNO5/c1-3-4-13-22(21(27)28,25-16(2)26)17-5-7-18(8-6-17)23(29-14-15-30-23)19-9-11-20(24)12-10-19/h3,9-12,17-18H,1,4-8,13-15H2,2H3,(H,25,26)(H,27,28).
What are the key properties of 2-acetamido-2-[4-[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]cyclohexyl]hex-5-enoic acid?
2-acetamido-2-[4-[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]cyclohexyl]hex-5-enoic acid has a molecular weight of 435.95 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-[4-[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]cyclohexyl]hex-5-enoic acid is sourced from PubChem (CID 66833285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).