3-methylundec-1-en-4-yn-3-ol

C12H20O — CID 121007343

IUPAC3-methylundec-1-en-4-yn-3-ol
SMILESC=CC(C)(O)C#CCCCCCC
InChIInChI=1S/C12H20O/c1-4-6-7-8-9-10-11-12(3,13)5-2/h5,13H,2,4,6-9H2,1,3H3
InChIKeyYASVISGZHAELKK-UHFFFAOYSA-N
MW180.29 g/mol
LogP2.90
Rot. Bonds5

About 3-methylundec-1-en-4-yn-3-ol

3-methylundec-1-en-4-yn-3-ol (PubChem CID 121007343) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 3-methylundec-1-en-4-yn-3-ol.

Molecular Properties

Compound Name3-methylundec-1-en-4-yn-3-ol
PubChem CID121007343
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name3-methylundec-1-en-4-yn-3-ol
SMILESC=CC(C)(O)C#CCCCCCC
InChIInChI=1S/C12H20O/c1-4-6-7-8-9-10-11-12(3,13)5-2/h5,13H,2,4,6-9H2,1,3H3
InChIKeyYASVISGZHAELKK-UHFFFAOYSA-N
XLogP2.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.90
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

2-methyldec-3-yne-1,2-diol
CID 121216457
6-methyltridec-7-yn-6-ol
CID 10353086
7,8-dimethyltetradeca-5,9-diyne-7,8-diol
CID 102249526
2,2,3,3-tetramethyldodec-4-yne
CID 123959581
2-methyltrideca-3,5-diyn-2-ol
CID 101092007
3-(aminomethyl)-2,2-dimethylundec-4-yn-3-ol
CID 13113251
1,1,1-trifluoroundec-2-yne
CID 87327647
henicos-8-yne
CID 22224321
(2R)-2-dimethoxyphosphoryldec-3-yn-2-ol
CID 135055958
3-methylnon-4-yn-3-ol
CID 71352867
3-methyldodeca-4,6-diyn-3-ol
CID 134993954
8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyloct-1-en-4,6-diyn-3-ol
CID 46184414

Frequently Asked Questions

What is the IUPAC name of 3-methylundec-1-en-4-yn-3-ol?
The IUPAC name of 3-methylundec-1-en-4-yn-3-ol (CID 121007343) is 3-methylundec-1-en-4-yn-3-ol.
What is the SMILES notation for 3-methylundec-1-en-4-yn-3-ol?
The canonical SMILES for 3-methylundec-1-en-4-yn-3-ol is C=CC(C)(O)C#CCCCCCC.
What is the InChIKey of 3-methylundec-1-en-4-yn-3-ol?
The InChIKey is YASVISGZHAELKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-4-6-7-8-9-10-11-12(3,13)5-2/h5,13H,2,4,6-9H2,1,3H3.
What are the key properties of 3-methylundec-1-en-4-yn-3-ol?
3-methylundec-1-en-4-yn-3-ol has a molecular weight of 180.29 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylundec-1-en-4-yn-3-ol is sourced from PubChem (CID 121007343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).