(3R,4S)-4-methylhept-5-yne-3,4-diol

C8H14O2 — CID 121273235

IUPAC(3R,4S)-4-methylhept-5-yne-3,4-diol
SMILESCC#C[C@](C)(O)[C@H](O)CC
InChIInChI=1S/C8H14O2/c1-4-6-8(3,10)7(9)5-2/h7,9-10H,5H2,1-3H3/t7-,8+/m1/s1
InChIKeyHOMFMTUEWBGOLK-SFYZADRCSA-N
MW142.20 g/mol
LogP0.53
Rot. Bonds2

About (3R,4S)-4-methylhept-5-yne-3,4-diol

(3R,4S)-4-methylhept-5-yne-3,4-diol (PubChem CID 121273235) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is (3R,4S)-4-methylhept-5-yne-3,4-diol.

Molecular Properties

Compound Name(3R,4S)-4-methylhept-5-yne-3,4-diol
PubChem CID121273235
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name(3R,4S)-4-methylhept-5-yne-3,4-diol
SMILESCC#C[C@](C)(O)[C@H](O)CC
InChIInChI=1S/C8H14O2/c1-4-6-8(3,10)7(9)5-2/h7,9-10H,5H2,1-3H3/t7-,8+/m1/s1
InChIKeyHOMFMTUEWBGOLK-SFYZADRCSA-N
XLogP0.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-methylhept-5-yne-3,4-diol?
The IUPAC name of (3R,4S)-4-methylhept-5-yne-3,4-diol (CID 121273235) is (3R,4S)-4-methylhept-5-yne-3,4-diol.
What is the SMILES notation for (3R,4S)-4-methylhept-5-yne-3,4-diol?
The canonical SMILES for (3R,4S)-4-methylhept-5-yne-3,4-diol is CC#C[C@](C)(O)[C@H](O)CC.
What is the InChIKey of (3R,4S)-4-methylhept-5-yne-3,4-diol?
The InChIKey is HOMFMTUEWBGOLK-SFYZADRCSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-6-8(3,10)7(9)5-2/h7,9-10H,5H2,1-3H3/t7-,8+/m1/s1.
What are the key properties of (3R,4S)-4-methylhept-5-yne-3,4-diol?
(3R,4S)-4-methylhept-5-yne-3,4-diol has a molecular weight of 142.20 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-methylhept-5-yne-3,4-diol is sourced from PubChem (CID 121273235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).