4-methylhept-1-en-6-yne-3,4-diol

C8H12O2 — CID 57000981

IUPAC4-methylhept-1-en-6-yne-3,4-diol
SMILESC#CCC(C)(O)C(O)C=C
InChIInChI=1S/C8H12O2/c1-4-6-8(3,10)7(9)5-2/h1,5,7,9-10H,2,6H2,3H3
InChIKeyNVGFHZFACDFGAB-UHFFFAOYSA-N
MW140.18 g/mol
LogP0.31
Rot. Bonds3

About 4-methylhept-1-en-6-yne-3,4-diol

4-methylhept-1-en-6-yne-3,4-diol (PubChem CID 57000981) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 4-methylhept-1-en-6-yne-3,4-diol.

Molecular Properties

Compound Name4-methylhept-1-en-6-yne-3,4-diol
PubChem CID57000981
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name4-methylhept-1-en-6-yne-3,4-diol
SMILESC#CCC(C)(O)C(O)C=C
InChIInChI=1S/C8H12O2/c1-4-6-8(3,10)7(9)5-2/h1,5,7,9-10H,2,6H2,3H3
InChIKeyNVGFHZFACDFGAB-UHFFFAOYSA-N
XLogP0.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 50.31
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

(2R,3S)-2-ethynylhex-5-ene-1,2,3-triol
CID 154719989
(2R)-3-prop-2-enylhex-5-ene-2,3-diol
CID 76764340
4-Methyloct-1-en-6-yn-3-ol
CID 17879869
3-Prop-2-enylhex-5-ene-2,3-diol
CID 21592509
3-Ethylhepta-5,6-diene-3,4-diol
CID 57046569
3-Ethylhex-5-ene-2,3-diol
CID 57140060
3-Ethylhexa-4,5-diene-2,3-diol
CID 57290537
4-Methoxy-4-methylhex-1-en-3-ol
CID 89178832
3-Methylhepta-5,6-diene-3,4-diol
CID 91104729
4-Ethylhex-1-ene-3,4-diol
CID 91334043
(3S,4S)-4-methyloct-1-en-6-yn-3-ol
CID 91476952
(3S,4R)-4-methyloct-1-en-6-yn-3-ol
CID 91492404

Frequently Asked Questions

What is the IUPAC name of 4-methylhept-1-en-6-yne-3,4-diol?
The IUPAC name of 4-methylhept-1-en-6-yne-3,4-diol (CID 57000981) is 4-methylhept-1-en-6-yne-3,4-diol.
What is the SMILES notation for 4-methylhept-1-en-6-yne-3,4-diol?
The canonical SMILES for 4-methylhept-1-en-6-yne-3,4-diol is C#CCC(C)(O)C(O)C=C.
What is the InChIKey of 4-methylhept-1-en-6-yne-3,4-diol?
The InChIKey is NVGFHZFACDFGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-4-6-8(3,10)7(9)5-2/h1,5,7,9-10H,2,6H2,3H3.
What are the key properties of 4-methylhept-1-en-6-yne-3,4-diol?
4-methylhept-1-en-6-yne-3,4-diol has a molecular weight of 140.18 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylhept-1-en-6-yne-3,4-diol is sourced from PubChem (CID 57000981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).