2-ethynyl-4-methyl-1-[(2S)-pent-4-en-2-yl]benzene

C14H16 — CID 11275435

IUPAC2-ethynyl-4-methyl-1-[(2S)-pent-4-en-2-yl]benzene
SMILESC#Cc1cc(C)ccc1[C@@H](C)CC=C
InChIInChI=1S/C14H16/c1-5-7-12(4)14-9-8-11(3)10-13(14)6-2/h2,5,8-10,12H,1,7H2,3-4H3/t12-/m0/s1
InChIKeyVWQXFLSXYADAHG-LBPRGKRZSA-N
MW184.28 g/mol
LogP3.66
Rot. Bonds3

About 2-ethynyl-4-methyl-1-[(2S)-pent-4-en-2-yl]benzene

2-ethynyl-4-methyl-1-[(2S)-pent-4-en-2-yl]benzene (PubChem CID 11275435) has the molecular formula C14H16 and a molecular weight of 184.28 g/mol. Its IUPAC name is 2-ethynyl-4-methyl-1-[(2S)-pent-4-en-2-yl]benzene.

Molecular Properties

Compound Name2-ethynyl-4-methyl-1-[(2S)-pent-4-en-2-yl]benzene
PubChem CID11275435
Molecular FormulaC14H16
Molecular Weight184.28 g/mol
Exact Mass184.13
IUPAC Name2-ethynyl-4-methyl-1-[(2S)-pent-4-en-2-yl]benzene
SMILESC#Cc1cc(C)ccc1[C@@H](C)CC=C
InChIInChI=1S/C14H16/c1-5-7-12(4)14-9-8-11(3)10-13(14)6-2/h2,5,8-10,12H,1,7H2,3-4H3/t12-/m0/s1
InChIKeyVWQXFLSXYADAHG-LBPRGKRZSA-N
XLogP3.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-4-methyl-1-[(2S)-pent-4-en-2-yl]benzene?
The IUPAC name of 2-ethynyl-4-methyl-1-[(2S)-pent-4-en-2-yl]benzene (CID 11275435) is 2-ethynyl-4-methyl-1-[(2S)-pent-4-en-2-yl]benzene.
What is the SMILES notation for 2-ethynyl-4-methyl-1-[(2S)-pent-4-en-2-yl]benzene?
The canonical SMILES for 2-ethynyl-4-methyl-1-[(2S)-pent-4-en-2-yl]benzene is C#Cc1cc(C)ccc1[C@@H](C)CC=C.
What is the InChIKey of 2-ethynyl-4-methyl-1-[(2S)-pent-4-en-2-yl]benzene?
The InChIKey is VWQXFLSXYADAHG-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16/c1-5-7-12(4)14-9-8-11(3)10-13(14)6-2/h2,5,8-10,12H,1,7H2,3-4H3/t12-/m0/s1.
What are the key properties of 2-ethynyl-4-methyl-1-[(2S)-pent-4-en-2-yl]benzene?
2-ethynyl-4-methyl-1-[(2S)-pent-4-en-2-yl]benzene has a molecular weight of 184.28 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-4-methyl-1-[(2S)-pent-4-en-2-yl]benzene is sourced from PubChem (CID 11275435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).