(4S,5R)-4-hydroxy-5-methylhept-6-en-2-one

C8H14O2 — CID 71762818

IUPAC(4S,5R)-4-hydroxy-5-methylhept-6-en-2-one
SMILESC=C[C@@H](C)[C@@H](O)CC(C)=O
InChIInChI=1S/C8H14O2/c1-4-6(2)8(10)5-7(3)9/h4,6,8,10H,1,5H2,2-3H3/t6-,8+/m1/s1
InChIKeyQDGGMGGHJQUARC-SVRRBLITSA-N
MW142.20 g/mol
LogP1.15
Rot. Bonds4

About (4S,5R)-4-hydroxy-5-methylhept-6-en-2-one

(4S,5R)-4-hydroxy-5-methylhept-6-en-2-one (PubChem CID 71762818) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is (4S,5R)-4-hydroxy-5-methylhept-6-en-2-one.

Molecular Properties

Compound Name(4S,5R)-4-hydroxy-5-methylhept-6-en-2-one
PubChem CID71762818
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name(4S,5R)-4-hydroxy-5-methylhept-6-en-2-one
SMILESC=C[C@@H](C)[C@@H](O)CC(C)=O
InChIInChI=1S/C8H14O2/c1-4-6(2)8(10)5-7(3)9/h4,6,8,10H,1,5H2,2-3H3/t6-,8+/m1/s1
InChIKeyQDGGMGGHJQUARC-SVRRBLITSA-N
XLogP1.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-hydroxy-5-methylhept-6-en-2-one?
The IUPAC name of (4S,5R)-4-hydroxy-5-methylhept-6-en-2-one (CID 71762818) is (4S,5R)-4-hydroxy-5-methylhept-6-en-2-one.
What is the SMILES notation for (4S,5R)-4-hydroxy-5-methylhept-6-en-2-one?
The canonical SMILES for (4S,5R)-4-hydroxy-5-methylhept-6-en-2-one is C=C[C@@H](C)[C@@H](O)CC(C)=O.
What is the InChIKey of (4S,5R)-4-hydroxy-5-methylhept-6-en-2-one?
The InChIKey is QDGGMGGHJQUARC-SVRRBLITSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-6(2)8(10)5-7(3)9/h4,6,8,10H,1,5H2,2-3H3/t6-,8+/m1/s1.
What are the key properties of (4S,5R)-4-hydroxy-5-methylhept-6-en-2-one?
(4S,5R)-4-hydroxy-5-methylhept-6-en-2-one has a molecular weight of 142.20 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-hydroxy-5-methylhept-6-en-2-one is sourced from PubChem (CID 71762818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).