oct-5-yne-1,4-diol

C8H14O2 — CID 23328891

IUPACoct-5-yne-1,4-diol
SMILESCCC#CC(O)CCCO
InChIInChI=1S/C8H14O2/c1-2-3-5-8(10)6-4-7-9/h8-10H,2,4,6-7H2,1H3
InChIKeyBGIBLXLCSDYEPN-UHFFFAOYSA-N
MW142.20 g/mol
LogP0.53
Rot. Bonds3

About oct-5-yne-1,4-diol

oct-5-yne-1,4-diol (PubChem CID 23328891) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is oct-5-yne-1,4-diol.

Molecular Properties

Compound Nameoct-5-yne-1,4-diol
PubChem CID23328891
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Nameoct-5-yne-1,4-diol
SMILESCCC#CC(O)CCCO
InChIInChI=1S/C8H14O2/c1-2-3-5-8(10)6-4-7-9/h8-10H,2,4,6-7H2,1H3
InChIKeyBGIBLXLCSDYEPN-UHFFFAOYSA-N
XLogP0.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-hept-4-yn-3-ol
CID 7010447
hexadec-12-yne-1,11,14-triol
CID 177314687
heptadeca-4,6-diyne-1,8-diol
CID 175955056
tetracos-13-yn-12-ol
CID 169488986
heptacos-10-yn-9-ol
CID 11058298
1-bromonon-2-yn-4-ol
CID 71364763
icosa-6,15-diyn-5-ol
CID 18710567
(16R)-16-hydroxyicos-14-ynenitrile
CID 87985240
4-ethylhept-5-yn-1-ol
CID 130152282
hept-1-yne-1,3-diol
CID 18401946
(6S)-6-hydroxydec-4-ynoic acid
CID 162981215
non-3-yne-1,2-diol
CID 72760493

Frequently Asked Questions

What is the IUPAC name of oct-5-yne-1,4-diol?
The IUPAC name of oct-5-yne-1,4-diol (CID 23328891) is oct-5-yne-1,4-diol.
What is the SMILES notation for oct-5-yne-1,4-diol?
The canonical SMILES for oct-5-yne-1,4-diol is CCC#CC(O)CCCO.
What is the InChIKey of oct-5-yne-1,4-diol?
The InChIKey is BGIBLXLCSDYEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-2-3-5-8(10)6-4-7-9/h8-10H,2,4,6-7H2,1H3.
What are the key properties of oct-5-yne-1,4-diol?
oct-5-yne-1,4-diol has a molecular weight of 142.20 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oct-5-yne-1,4-diol is sourced from PubChem (CID 23328891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).