ethyl 1-non-4-ynyl-2-propan-2-ylidenecyclopropane-1-carboxylate

C18H28O2 — CID 11065707

IUPACethyl 1-non-4-ynyl-2-propan-2-ylidenecyclopropane-1-carboxylate
SMILESCCCCC#CCCCC1(C(=O)OCC)CC1=C(C)C
InChIInChI=1S/C18H28O2/c1-5-7-8-9-10-11-12-13-18(17(19)20-6-2)14-16(18)15(3)4/h5-8,11-14H2,1-4H3
InChIKeyHGOWNVIEMCACOI-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.64
Rot. Bonds7

About ethyl 1-non-4-ynyl-2-propan-2-ylidenecyclopropane-1-carboxylate

ethyl 1-non-4-ynyl-2-propan-2-ylidenecyclopropane-1-carboxylate (PubChem CID 11065707) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is ethyl 1-non-4-ynyl-2-propan-2-ylidenecyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-non-4-ynyl-2-propan-2-ylidenecyclopropane-1-carboxylate
PubChem CID11065707
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Nameethyl 1-non-4-ynyl-2-propan-2-ylidenecyclopropane-1-carboxylate
SMILESCCCCC#CCCCC1(C(=O)OCC)CC1=C(C)C
InChIInChI=1S/C18H28O2/c1-5-7-8-9-10-11-12-13-18(17(19)20-6-2)14-16(18)15(3)4/h5-8,11-14H2,1-4H3
InChIKeyHGOWNVIEMCACOI-UHFFFAOYSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 1-non-4-ynyl-2-propan-2-ylidenecyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-octyl-2-oxocyclopentane-1-carboxylate
CID 14921673
ethyl 2-hydroxydec-4-ynoate
CID 101225070
ethyl (E)-2-acetylnon-2-en-4-ynoate
CID 102313886
ethyl undec-5-ynoate
CID 135056494
ethyl (3aS,6R,6aS)-6a-hex-1-ynyl-6-hydroxy-6-methyl-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate
CID 100969648
1-non-4-ynylcyclobutan-1-ol
CID 135040055
ethyl (1R,2Z)-1-butyl-2-(carbamoylhydrazinylidene)cyclopentane-1-carboxylate
CID 40535466
ethyl (1S,2Z)-1-butyl-2-(carbamoylhydrazinylidene)cyclopentane-1-carboxylate
CID 40535436
diethyl 2-(2-methyloct-3-yn-2-yl)propanedioate
CID 14382178
ethyl 1-butylcyclohexane-1-carboxylate
CID 22016316
oct-3-ynyl pentanoate
CID 175496394
pentadeca-5,10-diyne
CID 15530767

Frequently Asked Questions

What is the IUPAC name of ethyl 1-non-4-ynyl-2-propan-2-ylidenecyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-non-4-ynyl-2-propan-2-ylidenecyclopropane-1-carboxylate (CID 11065707) is ethyl 1-non-4-ynyl-2-propan-2-ylidenecyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-non-4-ynyl-2-propan-2-ylidenecyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-non-4-ynyl-2-propan-2-ylidenecyclopropane-1-carboxylate is CCCCC#CCCCC1(C(=O)OCC)CC1=C(C)C.
What is the InChIKey of ethyl 1-non-4-ynyl-2-propan-2-ylidenecyclopropane-1-carboxylate?
The InChIKey is HGOWNVIEMCACOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-5-7-8-9-10-11-12-13-18(17(19)20-6-2)14-16(18)15(3)4/h5-8,11-14H2,1-4H3.
What are the key properties of ethyl 1-non-4-ynyl-2-propan-2-ylidenecyclopropane-1-carboxylate?
ethyl 1-non-4-ynyl-2-propan-2-ylidenecyclopropane-1-carboxylate has a molecular weight of 276.42 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-non-4-ynyl-2-propan-2-ylidenecyclopropane-1-carboxylate is sourced from PubChem (CID 11065707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).