hept-6-yne-1,4-diol

C7H12O2 — CID 106677963

IUPAChept-6-yne-1,4-diol
SMILESC#CCC(O)CCCO
InChIInChI=1S/C7H12O2/c1-2-4-7(9)5-3-6-8/h1,7-9H,3-6H2
InChIKeyNVINCWPDMOAPDE-UHFFFAOYSA-N
MW128.17 g/mol
LogP0.14
Rot. Bonds4

About hept-6-yne-1,4-diol

hept-6-yne-1,4-diol (PubChem CID 106677963) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is hept-6-yne-1,4-diol.

Molecular Properties

Compound Namehept-6-yne-1,4-diol
PubChem CID106677963
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Namehept-6-yne-1,4-diol
SMILESC#CCC(O)CCCO
InChIInChI=1S/C7H12O2/c1-2-4-7(9)5-3-6-8/h1,7-9H,3-6H2
InChIKeyNVINCWPDMOAPDE-UHFFFAOYSA-N
XLogP0.14
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.14
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

(4S,5R)-5-methyloct-7-yne-1,4-diol
CID 16756947
non-8-yne-3,6-diol
CID 141036935
tridecane-1,4,13-triol
CID 90439734
4-hydroxyhept-6-ynoic acid
CID 55299360
ethyl (5R)-5-hydroxyoct-7-ynoate
CID 101251677
heptacosane-1,10,27-triol
CID 56980866
hexacosane-1,8,19,26-tetrol
CID 167004997
hexadecane-1,8,16-triol
CID 11403100
1-aminopent-4-yn-2-ol;hydrochloride
CID 122360379
(4R)-6-aminohexane-1,4-diol
CID 89292424
(4S)-6-methylheptane-1,4-diol
CID 88522325
8-aminooctane-1,4-diol
CID 123424341

Frequently Asked Questions

What is the IUPAC name of hept-6-yne-1,4-diol?
The IUPAC name of hept-6-yne-1,4-diol (CID 106677963) is hept-6-yne-1,4-diol.
What is the SMILES notation for hept-6-yne-1,4-diol?
The canonical SMILES for hept-6-yne-1,4-diol is C#CCC(O)CCCO.
What is the InChIKey of hept-6-yne-1,4-diol?
The InChIKey is NVINCWPDMOAPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-2-4-7(9)5-3-6-8/h1,7-9H,3-6H2.
What are the key properties of hept-6-yne-1,4-diol?
hept-6-yne-1,4-diol has a molecular weight of 128.17 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hept-6-yne-1,4-diol is sourced from PubChem (CID 106677963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).