(2-methyl-11-phenylundec-1-en-4,10-diyn-6-yl) acetate

C20H22O2 — CID 166437076

IUPAC(2-methyl-11-phenylundec-1-en-4,10-diyn-6-yl) acetate
SMILESC=C(C)CC#CC(CCCC#Cc1ccccc1)OC(C)=O
InChIInChI=1S/C20H22O2/c1-17(2)11-10-16-20(22-18(3)21)15-9-5-8-14-19-12-6-4-7-13-19/h4,6-7,12-13,20H,1,5,9,11,15H2,2-3H3
InChIKeyUVTISPFOWREAPM-UHFFFAOYSA-N
MW294.39 g/mol
LogP4.11
Rot. Bonds5

About (2-methyl-11-phenylundec-1-en-4,10-diyn-6-yl) acetate

(2-methyl-11-phenylundec-1-en-4,10-diyn-6-yl) acetate (PubChem CID 166437076) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is (2-methyl-11-phenylundec-1-en-4,10-diyn-6-yl) acetate.

Molecular Properties

Compound Name(2-methyl-11-phenylundec-1-en-4,10-diyn-6-yl) acetate
PubChem CID166437076
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Name(2-methyl-11-phenylundec-1-en-4,10-diyn-6-yl) acetate
SMILESC=C(C)CC#CC(CCCC#Cc1ccccc1)OC(C)=O
InChIInChI=1S/C20H22O2/c1-17(2)11-10-16-20(22-18(3)21)15-9-5-8-14-19-12-6-4-7-13-19/h4,6-7,12-13,20H,1,5,9,11,15H2,2-3H3
InChIKeyUVTISPFOWREAPM-UHFFFAOYSA-N
XLogP4.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.11
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'}

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Related Compounds

1-phenylhex-1-yn-3-yl acetate
CID 3718718
[11-(4-tert-butylphenyl)-2-methylundec-1-en-4,10-diyn-6-yl] 4-nitrobenzoate
CID 166437069
[11-(furan-3-yl)-2-methylundec-1-en-4,10-diyn-6-yl] 4-nitrobenzoate
CID 166438118
[9-(acetyloxymethyl)-1-phenyldec-9-en-1,6-diyn-5-yl] 4-nitrobenzoate
CID 166437686
1-phenylhex-5-en-1-yn-3-yl acetate
CID 102073448
7-phenylhept-6-yn-2-one
CID 11084575
[(5S)-9-phenylnon-1-en-6-yn-5-yl] acetate
CID 44552479
[(4R)-1-phenylmethoxynon-2-yn-4-yl] acetate
CID 22800251
7-acetyloxydec-5-ynoic acid
CID 119092908
2-hydroxy-13-phenyltridec-12-ynoic acid
CID 71119642
but-1-ynylbenzene;2-methylprop-1-ene
CID 164573656
tridec-1-ynylbenzene
CID 19991064

Frequently Asked Questions

What is the IUPAC name of (2-methyl-11-phenylundec-1-en-4,10-diyn-6-yl) acetate?
The IUPAC name of (2-methyl-11-phenylundec-1-en-4,10-diyn-6-yl) acetate (CID 166437076) is (2-methyl-11-phenylundec-1-en-4,10-diyn-6-yl) acetate.
What is the SMILES notation for (2-methyl-11-phenylundec-1-en-4,10-diyn-6-yl) acetate?
The canonical SMILES for (2-methyl-11-phenylundec-1-en-4,10-diyn-6-yl) acetate is C=C(C)CC#CC(CCCC#Cc1ccccc1)OC(C)=O.
What is the InChIKey of (2-methyl-11-phenylundec-1-en-4,10-diyn-6-yl) acetate?
The InChIKey is UVTISPFOWREAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2/c1-17(2)11-10-16-20(22-18(3)21)15-9-5-8-14-19-12-6-4-7-13-19/h4,6-7,12-13,20H,1,5,9,11,15H2,2-3H3.
What are the key properties of (2-methyl-11-phenylundec-1-en-4,10-diyn-6-yl) acetate?
(2-methyl-11-phenylundec-1-en-4,10-diyn-6-yl) acetate has a molecular weight of 294.39 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-11-phenylundec-1-en-4,10-diyn-6-yl) acetate is sourced from PubChem (CID 166437076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).