(E,3R,4R)-4-methylhept-5-en-1-yn-3-ol

C8H12O — CID 11051643

IUPAC(E,3R,4R)-4-methylhept-5-en-1-yn-3-ol
SMILESC#C[C@H](O)[C@H](C)/C=C/C
InChIInChI=1S/C8H12O/c1-4-6-7(3)8(9)5-2/h2,4,6-9H,1,3H3/b6-4+/t7-,8+/m1/s1
InChIKeyJVURYBCXQGBIOQ-SLQBNDFVSA-N
MW124.18 g/mol
LogP1.19
Rot. Bonds2

About (E,3R,4R)-4-methylhept-5-en-1-yn-3-ol

(E,3R,4R)-4-methylhept-5-en-1-yn-3-ol (PubChem CID 11051643) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is (E,3R,4R)-4-methylhept-5-en-1-yn-3-ol.

Molecular Properties

Compound Name(E,3R,4R)-4-methylhept-5-en-1-yn-3-ol
PubChem CID11051643
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name(E,3R,4R)-4-methylhept-5-en-1-yn-3-ol
SMILESC#C[C@H](O)[C@H](C)/C=C/C
InChIInChI=1S/C8H12O/c1-4-6-7(3)8(9)5-2/h2,4,6-9H,1,3H3/b6-4+/t7-,8+/m1/s1
InChIKeyJVURYBCXQGBIOQ-SLQBNDFVSA-N
XLogP1.19
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (E,3R,4R)-4-methylhept-5-en-1-yn-3-ol?
The IUPAC name of (E,3R,4R)-4-methylhept-5-en-1-yn-3-ol (CID 11051643) is (E,3R,4R)-4-methylhept-5-en-1-yn-3-ol.
What is the SMILES notation for (E,3R,4R)-4-methylhept-5-en-1-yn-3-ol?
The canonical SMILES for (E,3R,4R)-4-methylhept-5-en-1-yn-3-ol is C#C[C@H](O)[C@H](C)/C=C/C.
What is the InChIKey of (E,3R,4R)-4-methylhept-5-en-1-yn-3-ol?
The InChIKey is JVURYBCXQGBIOQ-SLQBNDFVSA-N. The full InChI is InChI=1S/C8H12O/c1-4-6-7(3)8(9)5-2/h2,4,6-9H,1,3H3/b6-4+/t7-,8+/m1/s1.
What are the key properties of (E,3R,4R)-4-methylhept-5-en-1-yn-3-ol?
(E,3R,4R)-4-methylhept-5-en-1-yn-3-ol has a molecular weight of 124.18 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,4R)-4-methylhept-5-en-1-yn-3-ol is sourced from PubChem (CID 11051643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).