3-(4-tert-butylphenyl)-5-(1,3-dioxolan-2-yl)pent-2-enoic acid

C18H24O4 — CID 68870272

IUPAC3-(4-tert-butylphenyl)-5-(1,3-dioxolan-2-yl)pent-2-enoic acid
SMILESCC(C)(C)c1ccc(C(=CC(=O)O)CCC2OCCO2)cc1
InChIInChI=1S/C18H24O4/c1-18(2,3)15-7-4-13(5-8-15)14(12-16(19)20)6-9-17-21-10-11-22-17/h4-5,7-8,12,17H,6,9-11H2,1-3H3,(H,19,20)
InChIKeyOFIDMKKPHPNCCS-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.61
Rot. Bonds5

About 3-(4-tert-butylphenyl)-5-(1,3-dioxolan-2-yl)pent-2-enoic acid

3-(4-tert-butylphenyl)-5-(1,3-dioxolan-2-yl)pent-2-enoic acid (PubChem CID 68870272) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-(1,3-dioxolan-2-yl)pent-2-enoic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-(1,3-dioxolan-2-yl)pent-2-enoic acid
PubChem CID68870272
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name3-(4-tert-butylphenyl)-5-(1,3-dioxolan-2-yl)pent-2-enoic acid
SMILESCC(C)(C)c1ccc(C(=CC(=O)O)CCC2OCCO2)cc1
InChIInChI=1S/C18H24O4/c1-18(2,3)15-7-4-13(5-8-15)14(12-16(19)20)6-9-17-21-10-11-22-17/h4-5,7-8,12,17H,6,9-11H2,1-3H3,(H,19,20)
InChIKeyOFIDMKKPHPNCCS-UHFFFAOYSA-N
XLogP3.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-tert-butylphenyl)-3-(1,3-dioxolan-2-yl)propan-1-one
CID 2757286
3-(4-tert-butylphenyl)-4-pyrrolidin-1-ylbut-2-enoic acid
CID 68872948
3-(1,3-dioxolan-2-yl)-1-phenylpropan-1-one
CID 2758705
(E)-3-(4-tert-butylphenyl)-4,4,4-trifluorobut-2-enoic acid
CID 91927248
2-[2-(4-tert-butylphenyl)-3,3-difluoroprop-2-enyl]-1,3-dioxolane
CID 175602385
CID 67550053
CID 67550053
4-tert-butylbenzoic acid;copper
CID 67780260
copper 4-tert-butylbenzoic acid
CID 54604773
(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethylhex-2-enoic acid
CID 95479033
(E)-3-(4-chlorophenyl)hept-2-enoic acid
CID 82049214
(4-tert-butylphenyl)-(oxolan-2-yl)methanone
CID 43160044
(Z)-1-(4-tert-butylphenyl)-3-[4-[(Z)-3-(4-tert-butylphenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-3-hydroxyprop-2-en-1-one
CID 122387607

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-(1,3-dioxolan-2-yl)pent-2-enoic acid?
The IUPAC name of 3-(4-tert-butylphenyl)-5-(1,3-dioxolan-2-yl)pent-2-enoic acid (CID 68870272) is 3-(4-tert-butylphenyl)-5-(1,3-dioxolan-2-yl)pent-2-enoic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-(1,3-dioxolan-2-yl)pent-2-enoic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-(1,3-dioxolan-2-yl)pent-2-enoic acid is CC(C)(C)c1ccc(C(=CC(=O)O)CCC2OCCO2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-(1,3-dioxolan-2-yl)pent-2-enoic acid?
The InChIKey is OFIDMKKPHPNCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-18(2,3)15-7-4-13(5-8-15)14(12-16(19)20)6-9-17-21-10-11-22-17/h4-5,7-8,12,17H,6,9-11H2,1-3H3,(H,19,20).
What are the key properties of 3-(4-tert-butylphenyl)-5-(1,3-dioxolan-2-yl)pent-2-enoic acid?
3-(4-tert-butylphenyl)-5-(1,3-dioxolan-2-yl)pent-2-enoic acid has a molecular weight of 304.39 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-(1,3-dioxolan-2-yl)pent-2-enoic acid is sourced from PubChem (CID 68870272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).