[(4S)-non-1-en-8-yn-4-yl] prop-2-enoate

C12H16O2 — CID 135012749

IUPAC[(4S)-non-1-en-8-yn-4-yl] prop-2-enoate
SMILESC#CCCC[C@@H](CC=C)OC(=O)C=C
InChIInChI=1S/C12H16O2/c1-4-7-8-10-11(9-5-2)14-12(13)6-3/h1,5-6,11H,2-3,7-10H2/t11-/m1/s1
InChIKeyXTGCEGOTFATBBA-LLVKDONJSA-N
MW192.26 g/mol
LogP2.46
Rot. Bonds7

About [(4S)-non-1-en-8-yn-4-yl] prop-2-enoate

[(4S)-non-1-en-8-yn-4-yl] prop-2-enoate (PubChem CID 135012749) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is [(4S)-non-1-en-8-yn-4-yl] prop-2-enoate.

Molecular Properties

Compound Name[(4S)-non-1-en-8-yn-4-yl] prop-2-enoate
PubChem CID135012749
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name[(4S)-non-1-en-8-yn-4-yl] prop-2-enoate
SMILESC#CCCC[C@@H](CC=C)OC(=O)C=C
InChIInChI=1S/C12H16O2/c1-4-7-8-10-11(9-5-2)14-12(13)6-3/h1,5-6,11H,2-3,7-10H2/t11-/m1/s1
InChIKeyXTGCEGOTFATBBA-LLVKDONJSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.46
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S)-non-1-en-8-yn-4-yl] prop-2-enoate?
The IUPAC name of [(4S)-non-1-en-8-yn-4-yl] prop-2-enoate (CID 135012749) is [(4S)-non-1-en-8-yn-4-yl] prop-2-enoate.
What is the SMILES notation for [(4S)-non-1-en-8-yn-4-yl] prop-2-enoate?
The canonical SMILES for [(4S)-non-1-en-8-yn-4-yl] prop-2-enoate is C#CCCC[C@@H](CC=C)OC(=O)C=C.
What is the InChIKey of [(4S)-non-1-en-8-yn-4-yl] prop-2-enoate?
The InChIKey is XTGCEGOTFATBBA-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16O2/c1-4-7-8-10-11(9-5-2)14-12(13)6-3/h1,5-6,11H,2-3,7-10H2/t11-/m1/s1.
What are the key properties of [(4S)-non-1-en-8-yn-4-yl] prop-2-enoate?
[(4S)-non-1-en-8-yn-4-yl] prop-2-enoate has a molecular weight of 192.26 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-non-1-en-8-yn-4-yl] prop-2-enoate is sourced from PubChem (CID 135012749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).