ethyl 5-[5,5-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)cyclopenten-1-yl]-3-methylpenta-2,4-dienoate

C19H28O4 — CID 154170005

IUPACethyl 5-[5,5-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)cyclopenten-1-yl]-3-methylpenta-2,4-dienoate
SMILESCCOC(=O)C=C(C)C=CC1=C(C2(C)OCCO2)CCC1(C)C
InChIInChI=1S/C19H28O4/c1-6-21-17(20)13-14(2)7-8-15-16(9-10-18(15,3)4)19(5)22-11-12-23-19/h7-8,13H,6,9-12H2,1-5H3
InChIKeyXRFRNAZRUCRXLL-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.93
Rot. Bonds5

About ethyl 5-[5,5-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)cyclopenten-1-yl]-3-methylpenta-2,4-dienoate

ethyl 5-[5,5-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)cyclopenten-1-yl]-3-methylpenta-2,4-dienoate (PubChem CID 154170005) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is ethyl 5-[5,5-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)cyclopenten-1-yl]-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl 5-[5,5-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)cyclopenten-1-yl]-3-methylpenta-2,4-dienoate
PubChem CID154170005
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Nameethyl 5-[5,5-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)cyclopenten-1-yl]-3-methylpenta-2,4-dienoate
SMILESCCOC(=O)C=C(C)C=CC1=C(C2(C)OCCO2)CCC1(C)C
InChIInChI=1S/C19H28O4/c1-6-21-17(20)13-14(2)7-8-15-16(9-10-18(15,3)4)19(5)22-11-12-23-19/h7-8,13H,6,9-12H2,1-5H3
InChIKeyXRFRNAZRUCRXLL-UHFFFAOYSA-N
XLogP3.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5,5-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)cyclopenten-1-yl]-3-methylpenta-2,4-dienoate?
The IUPAC name of ethyl 5-[5,5-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)cyclopenten-1-yl]-3-methylpenta-2,4-dienoate (CID 154170005) is ethyl 5-[5,5-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)cyclopenten-1-yl]-3-methylpenta-2,4-dienoate.
What is the SMILES notation for ethyl 5-[5,5-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)cyclopenten-1-yl]-3-methylpenta-2,4-dienoate?
The canonical SMILES for ethyl 5-[5,5-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)cyclopenten-1-yl]-3-methylpenta-2,4-dienoate is CCOC(=O)C=C(C)C=CC1=C(C2(C)OCCO2)CCC1(C)C.
What is the InChIKey of ethyl 5-[5,5-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)cyclopenten-1-yl]-3-methylpenta-2,4-dienoate?
The InChIKey is XRFRNAZRUCRXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-6-21-17(20)13-14(2)7-8-15-16(9-10-18(15,3)4)19(5)22-11-12-23-19/h7-8,13H,6,9-12H2,1-5H3.
What are the key properties of ethyl 5-[5,5-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)cyclopenten-1-yl]-3-methylpenta-2,4-dienoate?
ethyl 5-[5,5-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)cyclopenten-1-yl]-3-methylpenta-2,4-dienoate has a molecular weight of 320.43 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5,5-dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)cyclopenten-1-yl]-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 154170005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).