2-pent-1-yn-3-ylhexan-1-ol

C11H20O — CID 123964878

IUPAC2-pent-1-yn-3-ylhexan-1-ol
SMILESC#CC(CC)C(CO)CCCC
InChIInChI=1S/C11H20O/c1-4-7-8-11(9-12)10(5-2)6-3/h2,10-12H,4,6-9H2,1,3H3
InChIKeyNTVBLPKSCMDXLF-UHFFFAOYSA-N
MW168.28 g/mol
LogP2.44
Rot. Bonds6

About 2-pent-1-yn-3-ylhexan-1-ol

2-pent-1-yn-3-ylhexan-1-ol (PubChem CID 123964878) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is 2-pent-1-yn-3-ylhexan-1-ol.

Molecular Properties

Compound Name2-pent-1-yn-3-ylhexan-1-ol
PubChem CID123964878
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name2-pent-1-yn-3-ylhexan-1-ol
SMILESC#CC(CC)C(CO)CCCC
InChIInChI=1S/C11H20O/c1-4-7-8-11(9-12)10(5-2)6-3/h2,10-12H,4,6-9H2,1,3H3
InChIKeyNTVBLPKSCMDXLF-UHFFFAOYSA-N
XLogP2.44
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-3-(hydroxymethyl)hexane-1,6-diol
CID 175072531
2-butyl-3-propylbutane-1,4-diol
CID 87266771
2,3,4-tributylpentane-1,5-diol
CID 174428369
3-ethyl-2-heptan-3-ylheptan-1-ol
CID 170847817
2-(hydroxymethyl)-3-nonan-5-ylbutane-1,4-diol
CID 175029890
N,4-diethyloct-1-yn-3-amine
CID 104995536
2-butylhexane-1,3-diol
CID 18522832
1-amino-2-butylpropane-1,3-diol
CID 174805144
4-ethyl-2-propan-2-yloctan-1-ol
CID 66060699
2-butan-2-ylheptan-1-ol
CID 86041006
4-butan-2-yloctan-1-ol
CID 57029732
(2S)-2-propan-2-ylheptan-1-ol
CID 122598639

Frequently Asked Questions

What is the IUPAC name of 2-pent-1-yn-3-ylhexan-1-ol?
The IUPAC name of 2-pent-1-yn-3-ylhexan-1-ol (CID 123964878) is 2-pent-1-yn-3-ylhexan-1-ol.
What is the SMILES notation for 2-pent-1-yn-3-ylhexan-1-ol?
The canonical SMILES for 2-pent-1-yn-3-ylhexan-1-ol is C#CC(CC)C(CO)CCCC.
What is the InChIKey of 2-pent-1-yn-3-ylhexan-1-ol?
The InChIKey is NTVBLPKSCMDXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O/c1-4-7-8-11(9-12)10(5-2)6-3/h2,10-12H,4,6-9H2,1,3H3.
What are the key properties of 2-pent-1-yn-3-ylhexan-1-ol?
2-pent-1-yn-3-ylhexan-1-ol has a molecular weight of 168.28 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pent-1-yn-3-ylhexan-1-ol is sourced from PubChem (CID 123964878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).