(4S,5R)-5-hydroxy-4-methylhept-2-enal

C8H14O2 — CID 173171870

IUPAC(4S,5R)-5-hydroxy-4-methylhept-2-enal
SMILESCC[C@@H](O)[C@@H](C)C=CC=O
InChIInChI=1S/C8H14O2/c1-3-8(10)7(2)5-4-6-9/h4-8,10H,3H2,1-2H3/t7-,8+/m0/s1
InChIKeyPVLSKLDRDPHGBL-JGVFFNPUSA-N
MW142.20 g/mol
LogP1.15
Rot. Bonds4

About (4S,5R)-5-hydroxy-4-methylhept-2-enal

(4S,5R)-5-hydroxy-4-methylhept-2-enal (PubChem CID 173171870) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is (4S,5R)-5-hydroxy-4-methylhept-2-enal.

Molecular Properties

Compound Name(4S,5R)-5-hydroxy-4-methylhept-2-enal
PubChem CID173171870
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name(4S,5R)-5-hydroxy-4-methylhept-2-enal
SMILESCC[C@@H](O)[C@@H](C)C=CC=O
InChIInChI=1S/C8H14O2/c1-3-8(10)7(2)5-4-6-9/h4-8,10H,3H2,1-2H3/t7-,8+/m0/s1
InChIKeyPVLSKLDRDPHGBL-JGVFFNPUSA-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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-hydroxy-4-methylhept-2-enal?
The IUPAC name of (4S,5R)-5-hydroxy-4-methylhept-2-enal (CID 173171870) is (4S,5R)-5-hydroxy-4-methylhept-2-enal.
What is the SMILES notation for (4S,5R)-5-hydroxy-4-methylhept-2-enal?
The canonical SMILES for (4S,5R)-5-hydroxy-4-methylhept-2-enal is CC[C@@H](O)[C@@H](C)C=CC=O.
What is the InChIKey of (4S,5R)-5-hydroxy-4-methylhept-2-enal?
The InChIKey is PVLSKLDRDPHGBL-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H14O2/c1-3-8(10)7(2)5-4-6-9/h4-8,10H,3H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of (4S,5R)-5-hydroxy-4-methylhept-2-enal?
(4S,5R)-5-hydroxy-4-methylhept-2-enal 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)-5-hydroxy-4-methylhept-2-enal is sourced from PubChem (CID 173171870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).