4,5,6-trimethylidenedodec-1-yn-3-ol

C15H22O — CID 175747518

IUPAC4,5,6-trimethylidenedodec-1-yn-3-ol
SMILESC#CC(O)C(=C)C(=C)C(=C)CCCCCC
InChIInChI=1S/C15H22O/c1-6-8-9-10-11-12(3)13(4)14(5)15(16)7-2/h2,15-16H,3-6,8-11H2,1H3
InChIKeyYNKHUAUQFSDVNJ-UHFFFAOYSA-N
MW218.34 g/mol
LogP3.62
Rot. Bonds8

About 4,5,6-trimethylidenedodec-1-yn-3-ol

4,5,6-trimethylidenedodec-1-yn-3-ol (PubChem CID 175747518) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 4,5,6-trimethylidenedodec-1-yn-3-ol.

Molecular Properties

Compound Name4,5,6-trimethylidenedodec-1-yn-3-ol
PubChem CID175747518
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name4,5,6-trimethylidenedodec-1-yn-3-ol
SMILESC#CC(O)C(=C)C(=C)C(=C)CCCCCC
InChIInChI=1S/C15H22O/c1-6-8-9-10-11-12(3)13(4)14(5)15(16)7-2/h2,15-16H,3-6,8-11H2,1H3
InChIKeyYNKHUAUQFSDVNJ-UHFFFAOYSA-N
XLogP3.62
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,5,6,7,8,9,10,11-decamethylideneoctadecane-1,1-diol
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CID 23084349
3-methylidenedodec-1-yne
CID 101018984
4-methylidenedodec-1-yne
CID 57132185
2-methyl-3,4-dimethylideneoctane
CID 134835282
1-(dimethylidene-λ6-sulfanylidene)-2,3-dimethylidenepentadecan-1-ol;methane
CID 158204836
CID 20979364
CID 20979364
2-methylidenedecanoic acid;2-methylideneundecanoic acid
CID 87527808
3-methylidenenonan-2-one
CID 3017847
11-methylidenetricosan-12-one
CID 146586592
henicos-1-en-2-ol
CID 90735098
6-methylidenedodecane
CID 21453027

Frequently Asked Questions

What is the IUPAC name of 4,5,6-trimethylidenedodec-1-yn-3-ol?
The IUPAC name of 4,5,6-trimethylidenedodec-1-yn-3-ol (CID 175747518) is 4,5,6-trimethylidenedodec-1-yn-3-ol.
What is the SMILES notation for 4,5,6-trimethylidenedodec-1-yn-3-ol?
The canonical SMILES for 4,5,6-trimethylidenedodec-1-yn-3-ol is C#CC(O)C(=C)C(=C)C(=C)CCCCCC.
What is the InChIKey of 4,5,6-trimethylidenedodec-1-yn-3-ol?
The InChIKey is YNKHUAUQFSDVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O/c1-6-8-9-10-11-12(3)13(4)14(5)15(16)7-2/h2,15-16H,3-6,8-11H2,1H3.
What are the key properties of 4,5,6-trimethylidenedodec-1-yn-3-ol?
4,5,6-trimethylidenedodec-1-yn-3-ol has a molecular weight of 218.34 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trimethylidenedodec-1-yn-3-ol is sourced from PubChem (CID 175747518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).