ethyl 4-(2,2-dimethylpent-4-enyl)-2-ethoxycyclopenta-1,3-diene-1-carboxylate

C17H26O3 — CID 10989558

IUPACethyl 4-(2,2-dimethylpent-4-enyl)-2-ethoxycyclopenta-1,3-diene-1-carboxylate
SMILESC=CCC(C)(C)CC1=CC(OCC)=C(C(=O)OCC)C1
InChIInChI=1S/C17H26O3/c1-6-9-17(4,5)12-13-10-14(16(18)20-8-3)15(11-13)19-7-2/h6,11H,1,7-10,12H2,2-5H3
InChIKeyMPTBCJWMIMXLBJ-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.16
Rot. Bonds8

About ethyl 4-(2,2-dimethylpent-4-enyl)-2-ethoxycyclopenta-1,3-diene-1-carboxylate

ethyl 4-(2,2-dimethylpent-4-enyl)-2-ethoxycyclopenta-1,3-diene-1-carboxylate (PubChem CID 10989558) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is ethyl 4-(2,2-dimethylpent-4-enyl)-2-ethoxycyclopenta-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,2-dimethylpent-4-enyl)-2-ethoxycyclopenta-1,3-diene-1-carboxylate
PubChem CID10989558
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Nameethyl 4-(2,2-dimethylpent-4-enyl)-2-ethoxycyclopenta-1,3-diene-1-carboxylate
SMILESC=CCC(C)(C)CC1=CC(OCC)=C(C(=O)OCC)C1
InChIInChI=1S/C17H26O3/c1-6-9-17(4,5)12-13-10-14(16(18)20-8-3)15(11-13)19-7-2/h6,11H,1,7-10,12H2,2-5H3
InChIKeyMPTBCJWMIMXLBJ-UHFFFAOYSA-N
XLogP4.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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methyl (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-3-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate
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2-Cyclohexene-1-carboxylic acid, 2-(5-ethoxy-3-methyl-5-oxo-1,3-pentadienyl)-1,3-dimethyl-4-oxo-, ethyl ester, (E,E)-
CID 5466577

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,2-dimethylpent-4-enyl)-2-ethoxycyclopenta-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 4-(2,2-dimethylpent-4-enyl)-2-ethoxycyclopenta-1,3-diene-1-carboxylate (CID 10989558) is ethyl 4-(2,2-dimethylpent-4-enyl)-2-ethoxycyclopenta-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 4-(2,2-dimethylpent-4-enyl)-2-ethoxycyclopenta-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 4-(2,2-dimethylpent-4-enyl)-2-ethoxycyclopenta-1,3-diene-1-carboxylate is C=CCC(C)(C)CC1=CC(OCC)=C(C(=O)OCC)C1.
What is the InChIKey of ethyl 4-(2,2-dimethylpent-4-enyl)-2-ethoxycyclopenta-1,3-diene-1-carboxylate?
The InChIKey is MPTBCJWMIMXLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-6-9-17(4,5)12-13-10-14(16(18)20-8-3)15(11-13)19-7-2/h6,11H,1,7-10,12H2,2-5H3.
What are the key properties of ethyl 4-(2,2-dimethylpent-4-enyl)-2-ethoxycyclopenta-1,3-diene-1-carboxylate?
ethyl 4-(2,2-dimethylpent-4-enyl)-2-ethoxycyclopenta-1,3-diene-1-carboxylate has a molecular weight of 278.39 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,2-dimethylpent-4-enyl)-2-ethoxycyclopenta-1,3-diene-1-carboxylate is sourced from PubChem (CID 10989558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).