(E)-11,11,15,15-tetramethylhexadec-6-en-1-yn-3-ol

C20H36O — CID 155727846

IUPAC(E)-11,11,15,15-tetramethylhexadec-6-en-1-yn-3-ol
SMILESC#CC(O)CC/C=C/CCCC(C)(C)CCCC(C)(C)C
InChIInChI=1S/C20H36O/c1-7-18(21)14-11-9-8-10-12-16-20(5,6)17-13-15-19(2,3)4/h1,8-9,18,21H,10-17H2,2-6H3/b9-8+
InChIKeyDQCHHRKMSLVYCJ-CMDGGOBGSA-N
MW292.51 g/mol
LogP5.73
Rot. Bonds10

About (E)-11,11,15,15-tetramethylhexadec-6-en-1-yn-3-ol

(E)-11,11,15,15-tetramethylhexadec-6-en-1-yn-3-ol (PubChem CID 155727846) has the molecular formula C20H36O and a molecular weight of 292.51 g/mol. Its IUPAC name is (E)-11,11,15,15-tetramethylhexadec-6-en-1-yn-3-ol.

Molecular Properties

Compound Name(E)-11,11,15,15-tetramethylhexadec-6-en-1-yn-3-ol
PubChem CID155727846
Molecular FormulaC20H36O
Molecular Weight292.51 g/mol
Exact Mass292.28
IUPAC Name(E)-11,11,15,15-tetramethylhexadec-6-en-1-yn-3-ol
SMILESC#CC(O)CC/C=C/CCCC(C)(C)CCCC(C)(C)C
InChIInChI=1S/C20H36O/c1-7-18(21)14-11-9-8-10-12-16-20(5,6)17-13-15-19(2,3)4/h1,8-9,18,21H,10-17H2,2-6H3/b9-8+
InChIKeyDQCHHRKMSLVYCJ-CMDGGOBGSA-N
XLogP5.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.51
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol
CID 21778309
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(E,3S)-16-methylicos-4-en-1-yn-3-ol
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(E,3S)-14-methyldocos-4-en-1-yn-3-ol
CID 5469781
(E,3R)-16-methylicos-4-en-1-yn-3-ol
CID 9995341
(E,3R)-14-methyldocos-4-en-1-yn-3-ol
CID 10382264
(1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohex-3-en-1-ol
CID 162978209
(1S,4E,8E,12E)-2,2,5,9,13-pentamethylcyclopentadeca-4,8,12-trien-1-ol
CID 86289955
14-Methyl-4-docosen-1-yn-3-ol
CID 1658
16-Methylicos-4-en-1-yn-3-ol
CID 1659
(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]cyclohex-3-en-1-ol
CID 163031274
(3R)-14-Methylnonadec-(4E)-en-1-yn-3-ol
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Frequently Asked Questions

What is the IUPAC name of (E)-11,11,15,15-tetramethylhexadec-6-en-1-yn-3-ol?
The IUPAC name of (E)-11,11,15,15-tetramethylhexadec-6-en-1-yn-3-ol (CID 155727846) is (E)-11,11,15,15-tetramethylhexadec-6-en-1-yn-3-ol.
What is the SMILES notation for (E)-11,11,15,15-tetramethylhexadec-6-en-1-yn-3-ol?
The canonical SMILES for (E)-11,11,15,15-tetramethylhexadec-6-en-1-yn-3-ol is C#CC(O)CC/C=C/CCCC(C)(C)CCCC(C)(C)C.
What is the InChIKey of (E)-11,11,15,15-tetramethylhexadec-6-en-1-yn-3-ol?
The InChIKey is DQCHHRKMSLVYCJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H36O/c1-7-18(21)14-11-9-8-10-12-16-20(5,6)17-13-15-19(2,3)4/h1,8-9,18,21H,10-17H2,2-6H3/b9-8+.
What are the key properties of (E)-11,11,15,15-tetramethylhexadec-6-en-1-yn-3-ol?
(E)-11,11,15,15-tetramethylhexadec-6-en-1-yn-3-ol has a molecular weight of 292.51 g/mol, XLogP of 5.73, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-11,11,15,15-tetramethylhexadec-6-en-1-yn-3-ol is sourced from PubChem (CID 155727846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).