(1-cyclohexyl-4-methylpent-4-en-2-ynyl) acetate

C14H20O2 — CID 11506809

IUPAC(1-cyclohexyl-4-methylpent-4-en-2-ynyl) acetate
SMILESC=C(C)C#CC(OC(C)=O)C1CCCCC1
InChIInChI=1S/C14H20O2/c1-11(2)9-10-14(16-12(3)15)13-7-5-4-6-8-13/h13-14H,1,4-8H2,2-3H3
InChIKeyDFEOEYUTXCWEFB-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.08
Rot. Bonds2

About (1-cyclohexyl-4-methylpent-4-en-2-ynyl) acetate

(1-cyclohexyl-4-methylpent-4-en-2-ynyl) acetate (PubChem CID 11506809) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (1-cyclohexyl-4-methylpent-4-en-2-ynyl) acetate.

Molecular Properties

Compound Name(1-cyclohexyl-4-methylpent-4-en-2-ynyl) acetate
PubChem CID11506809
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(1-cyclohexyl-4-methylpent-4-en-2-ynyl) acetate
SMILESC=C(C)C#CC(OC(C)=O)C1CCCCC1
InChIInChI=1S/C14H20O2/c1-11(2)9-10-14(16-12(3)15)13-7-5-4-6-8-13/h13-14H,1,4-8H2,2-3H3
InChIKeyDFEOEYUTXCWEFB-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentylethyl acetate
CID 12705472
[(1S)-1-cyclohexylprop-2-enyl] acetate
CID 102474246
2-acetyloxy-2-cyclohexylacetic acid
CID 14528553
1-cyclohexylbut-3-enyl acetate
CID 11481011
methyl (2S)-2-acetyloxy-2-cyclohexylacetate
CID 101044598
[(1R,2S)-1-cyclohexyl-2-iodopropyl] acetate
CID 23254791
[(1S)-1-cyclohexyl-2,2-difluorobut-3-enyl] acetate
CID 101216406
acetyl acetate;(1R)-1-cyclohexylethanol;(1S)-1-cyclohexylethanol;[(1R)-1-cyclohexylethyl] acetate;[(1S)-1-cyclohexylethyl] acetate
CID 158946154
[(2S)-1-cyclododecylpropan-2-yl] acetate
CID 7452366
[(1S,4R)-4-cyclohexyl-4-hydroxy-1-phenylbut-2-ynyl] acetate
CID 101414867
butanoic acid;1-cyclohexylethyl acetate
CID 175401865
[cyclohexyl(cyclohexyloxy)methyl] 2-methylprop-2-enoate
CID 118200324

Frequently Asked Questions

What is the IUPAC name of (1-cyclohexyl-4-methylpent-4-en-2-ynyl) acetate?
The IUPAC name of (1-cyclohexyl-4-methylpent-4-en-2-ynyl) acetate (CID 11506809) is (1-cyclohexyl-4-methylpent-4-en-2-ynyl) acetate.
What is the SMILES notation for (1-cyclohexyl-4-methylpent-4-en-2-ynyl) acetate?
The canonical SMILES for (1-cyclohexyl-4-methylpent-4-en-2-ynyl) acetate is C=C(C)C#CC(OC(C)=O)C1CCCCC1.
What is the InChIKey of (1-cyclohexyl-4-methylpent-4-en-2-ynyl) acetate?
The InChIKey is DFEOEYUTXCWEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-11(2)9-10-14(16-12(3)15)13-7-5-4-6-8-13/h13-14H,1,4-8H2,2-3H3.
What are the key properties of (1-cyclohexyl-4-methylpent-4-en-2-ynyl) acetate?
(1-cyclohexyl-4-methylpent-4-en-2-ynyl) acetate has a molecular weight of 220.31 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexyl-4-methylpent-4-en-2-ynyl) acetate is sourced from PubChem (CID 11506809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).