ethyl 4-(2,3-dibutylcycloprop-2-en-1-yl)-4-hydroxybut-2-ynoate

C17H26O3 — CID 135073545

IUPACethyl 4-(2,3-dibutylcycloprop-2-en-1-yl)-4-hydroxybut-2-ynoate
SMILESCCCCC1=C(CCCC)C1C(O)C#CC(=O)OCC
InChIInChI=1S/C17H26O3/c1-4-7-9-13-14(10-8-5-2)17(13)15(18)11-12-16(19)20-6-3/h15,17-18H,4-10H2,1-3H3
InChIKeyWVBNAJRBCOULRN-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.22
Rot. Bonds8

About ethyl 4-(2,3-dibutylcycloprop-2-en-1-yl)-4-hydroxybut-2-ynoate

ethyl 4-(2,3-dibutylcycloprop-2-en-1-yl)-4-hydroxybut-2-ynoate (PubChem CID 135073545) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is ethyl 4-(2,3-dibutylcycloprop-2-en-1-yl)-4-hydroxybut-2-ynoate.

Molecular Properties

Compound Nameethyl 4-(2,3-dibutylcycloprop-2-en-1-yl)-4-hydroxybut-2-ynoate
PubChem CID135073545
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Nameethyl 4-(2,3-dibutylcycloprop-2-en-1-yl)-4-hydroxybut-2-ynoate
SMILESCCCCC1=C(CCCC)C1C(O)C#CC(=O)OCC
InChIInChI=1S/C17H26O3/c1-4-7-9-13-14(10-8-5-2)17(13)15(18)11-12-16(19)20-6-3/h15,17-18H,4-10H2,1-3H3
InChIKeyWVBNAJRBCOULRN-UHFFFAOYSA-N
XLogP3.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,3-dibutylcycloprop-2-en-1-yl)-4-hydroxybut-2-ynoate?
The IUPAC name of ethyl 4-(2,3-dibutylcycloprop-2-en-1-yl)-4-hydroxybut-2-ynoate (CID 135073545) is ethyl 4-(2,3-dibutylcycloprop-2-en-1-yl)-4-hydroxybut-2-ynoate.
What is the SMILES notation for ethyl 4-(2,3-dibutylcycloprop-2-en-1-yl)-4-hydroxybut-2-ynoate?
The canonical SMILES for ethyl 4-(2,3-dibutylcycloprop-2-en-1-yl)-4-hydroxybut-2-ynoate is CCCCC1=C(CCCC)C1C(O)C#CC(=O)OCC.
What is the InChIKey of ethyl 4-(2,3-dibutylcycloprop-2-en-1-yl)-4-hydroxybut-2-ynoate?
The InChIKey is WVBNAJRBCOULRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-4-7-9-13-14(10-8-5-2)17(13)15(18)11-12-16(19)20-6-3/h15,17-18H,4-10H2,1-3H3.
What are the key properties of ethyl 4-(2,3-dibutylcycloprop-2-en-1-yl)-4-hydroxybut-2-ynoate?
ethyl 4-(2,3-dibutylcycloprop-2-en-1-yl)-4-hydroxybut-2-ynoate has a molecular weight of 278.39 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,3-dibutylcycloprop-2-en-1-yl)-4-hydroxybut-2-ynoate is sourced from PubChem (CID 135073545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).