(3S,4S,5R)-4-methyloct-1-en-7-yne-3,5-diol

C9H14O2 — CID 10606982

IUPAC(3S,4S,5R)-4-methyloct-1-en-7-yne-3,5-diol
SMILESC#CC[C@@H](O)[C@H](C)[C@@H](O)C=C
InChIInChI=1S/C9H14O2/c1-4-6-9(11)7(3)8(10)5-2/h1,5,7-11H,2,6H2,3H3/t7-,8+,9-/m1/s1
InChIKeyQJLPSSSPXITMCC-HRDYMLBCSA-N
MW154.21 g/mol
LogP0.55
Rot. Bonds4

About (3S,4S,5R)-4-methyloct-1-en-7-yne-3,5-diol

(3S,4S,5R)-4-methyloct-1-en-7-yne-3,5-diol (PubChem CID 10606982) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (3S,4S,5R)-4-methyloct-1-en-7-yne-3,5-diol.

Molecular Properties

Compound Name(3S,4S,5R)-4-methyloct-1-en-7-yne-3,5-diol
PubChem CID10606982
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(3S,4S,5R)-4-methyloct-1-en-7-yne-3,5-diol
SMILESC#CC[C@@H](O)[C@H](C)[C@@H](O)C=C
InChIInChI=1S/C9H14O2/c1-4-6-9(11)7(3)8(10)5-2/h1,5,7-11H,2,6H2,3H3/t7-,8+,9-/m1/s1
InChIKeyQJLPSSSPXITMCC-HRDYMLBCSA-N
XLogP0.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 50.55
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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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-4-methyloct-1-en-7-yne-3,5-diol?
The IUPAC name of (3S,4S,5R)-4-methyloct-1-en-7-yne-3,5-diol (CID 10606982) is (3S,4S,5R)-4-methyloct-1-en-7-yne-3,5-diol.
What is the SMILES notation for (3S,4S,5R)-4-methyloct-1-en-7-yne-3,5-diol?
The canonical SMILES for (3S,4S,5R)-4-methyloct-1-en-7-yne-3,5-diol is C#CC[C@@H](O)[C@H](C)[C@@H](O)C=C.
What is the InChIKey of (3S,4S,5R)-4-methyloct-1-en-7-yne-3,5-diol?
The InChIKey is QJLPSSSPXITMCC-HRDYMLBCSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-6-9(11)7(3)8(10)5-2/h1,5,7-11H,2,6H2,3H3/t7-,8+,9-/m1/s1.
What are the key properties of (3S,4S,5R)-4-methyloct-1-en-7-yne-3,5-diol?
(3S,4S,5R)-4-methyloct-1-en-7-yne-3,5-diol has a molecular weight of 154.21 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-4-methyloct-1-en-7-yne-3,5-diol is sourced from PubChem (CID 10606982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).