hept-1-en-6-yne-3,5-diol

C7H10O2 — CID 72965032

IUPAChept-1-en-6-yne-3,5-diol
SMILESC#CC(O)CC(O)C=C
InChIInChI=1S/C7H10O2/c1-3-6(8)5-7(9)4-2/h1,4,6-9H,2,5H2
InChIKeyAXBXGXIOSZBYLP-UHFFFAOYSA-N
MW126.15 g/mol
LogP-0.08
Rot. Bonds3

About hept-1-en-6-yne-3,5-diol

hept-1-en-6-yne-3,5-diol (PubChem CID 72965032) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is hept-1-en-6-yne-3,5-diol.

Molecular Properties

Compound Namehept-1-en-6-yne-3,5-diol
PubChem CID72965032
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Namehept-1-en-6-yne-3,5-diol
SMILESC#CC(O)CC(O)C=C
InChIInChI=1S/C7H10O2/c1-3-6(8)5-7(9)4-2/h1,4,6-9H,2,5H2
InChIKeyAXBXGXIOSZBYLP-UHFFFAOYSA-N
XLogP-0.08
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,5R)-hepta-1,6-diene-3,5-diol
CID 11480453
(3S)-5-methyloct-1-en-7-yn-3-ol
CID 170044483
5-tri(propan-2-yl)silyloxyhept-1-en-6-yn-3-ol
CID 102108647
(3R,6R)-octa-1,7-diyne-3,6-diol
CID 100939656
(6E)-nona-6,8-dien-1-yn-3-ol
CID 15469634
5-(methylamino)hex-1-en-3-ol
CID 143813054
(3S,5R)-nona-1,8-diene-3,5-diol
CID 132534592
5-propyloct-1-yn-3-ol
CID 175345358
(3R)-3-hydroxypent-4-enenitrile
CID 54179979
(3S,7S)-nona-1,8-diyne-3,7-diol
CID 10534853
4-aminohex-1-en-5-yn-3-ol
CID 20545573
5-hydroxyhepta-1,6-dien-3-one
CID 157461743

Frequently Asked Questions

What is the IUPAC name of hept-1-en-6-yne-3,5-diol?
The IUPAC name of hept-1-en-6-yne-3,5-diol (CID 72965032) is hept-1-en-6-yne-3,5-diol.
What is the SMILES notation for hept-1-en-6-yne-3,5-diol?
The canonical SMILES for hept-1-en-6-yne-3,5-diol is C#CC(O)CC(O)C=C.
What is the InChIKey of hept-1-en-6-yne-3,5-diol?
The InChIKey is AXBXGXIOSZBYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-3-6(8)5-7(9)4-2/h1,4,6-9H,2,5H2.
What are the key properties of hept-1-en-6-yne-3,5-diol?
hept-1-en-6-yne-3,5-diol has a molecular weight of 126.15 g/mol, XLogP of -0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hept-1-en-6-yne-3,5-diol is sourced from PubChem (CID 72965032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).