(3S,4R)-4-hydroxy-3-methylhept-6-en-2-one

C8H14O2 — CID 59923954

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

About (3S,4R)-4-hydroxy-3-methylhept-6-en-2-one

(3S,4R)-4-hydroxy-3-methylhept-6-en-2-one (PubChem CID 59923954) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is (3S,4R)-4-hydroxy-3-methylhept-6-en-2-one.

Molecular Properties

Compound Name(3S,4R)-4-hydroxy-3-methylhept-6-en-2-one
PubChem CID59923954
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name(3S,4R)-4-hydroxy-3-methylhept-6-en-2-one
SMILESC=CC[C@@H](O)[C@H](C)C(C)=O
InChIInChI=1S/C8H14O2/c1-4-5-8(10)6(2)7(3)9/h4,6,8,10H,1,5H2,2-3H3/t6-,8-/m1/s1
InChIKeyUUROLDMHCBTSNI-HTRCEHHLSA-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 (3S,4R)-4-hydroxy-3-methylhept-6-en-2-one?
The IUPAC name of (3S,4R)-4-hydroxy-3-methylhept-6-en-2-one (CID 59923954) is (3S,4R)-4-hydroxy-3-methylhept-6-en-2-one.
What is the SMILES notation for (3S,4R)-4-hydroxy-3-methylhept-6-en-2-one?
The canonical SMILES for (3S,4R)-4-hydroxy-3-methylhept-6-en-2-one is C=CC[C@@H](O)[C@H](C)C(C)=O.
What is the InChIKey of (3S,4R)-4-hydroxy-3-methylhept-6-en-2-one?
The InChIKey is UUROLDMHCBTSNI-HTRCEHHLSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-5-8(10)6(2)7(3)9/h4,6,8,10H,1,5H2,2-3H3/t6-,8-/m1/s1.
What are the key properties of (3S,4R)-4-hydroxy-3-methylhept-6-en-2-one?
(3S,4R)-4-hydroxy-3-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 (3S,4R)-4-hydroxy-3-methylhept-6-en-2-one is sourced from PubChem (CID 59923954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).