(Z,4S)-7-hydroxy-4-methyloct-5-enoic acid

C9H16O3 — CID 139590656

IUPAC(Z,4S)-7-hydroxy-4-methyloct-5-enoic acid
SMILESCC(O)/C=C\[C@@H](C)CCC(=O)O
InChIInChI=1S/C9H16O3/c1-7(3-5-8(2)10)4-6-9(11)12/h3,5,7-8,10H,4,6H2,1-2H3,(H,11,12)/b5-3-/t7-,8?/m1/s1
InChIKeySKMJTYRKOIIVFF-MHTMNENMSA-N
MW172.22 g/mol
LogP1.42
Rot. Bonds5

About (Z,4S)-7-hydroxy-4-methyloct-5-enoic acid

(Z,4S)-7-hydroxy-4-methyloct-5-enoic acid (PubChem CID 139590656) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (Z,4S)-7-hydroxy-4-methyloct-5-enoic acid.

Molecular Properties

Compound Name(Z,4S)-7-hydroxy-4-methyloct-5-enoic acid
PubChem CID139590656
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(Z,4S)-7-hydroxy-4-methyloct-5-enoic acid
SMILESCC(O)/C=C\[C@@H](C)CCC(=O)O
InChIInChI=1S/C9H16O3/c1-7(3-5-8(2)10)4-6-9(11)12/h3,5,7-8,10H,4,6H2,1-2H3,(H,11,12)/b5-3-/t7-,8?/m1/s1
InChIKeySKMJTYRKOIIVFF-MHTMNENMSA-N
XLogP1.42
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z,4S)-7-hydroxy-4-methyloct-5-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z,4S)-7-hydroxy-4-methyloct-5-enoic acid?
The IUPAC name of (Z,4S)-7-hydroxy-4-methyloct-5-enoic acid (CID 139590656) is (Z,4S)-7-hydroxy-4-methyloct-5-enoic acid.
What is the SMILES notation for (Z,4S)-7-hydroxy-4-methyloct-5-enoic acid?
The canonical SMILES for (Z,4S)-7-hydroxy-4-methyloct-5-enoic acid is CC(O)/C=C\[C@@H](C)CCC(=O)O.
What is the InChIKey of (Z,4S)-7-hydroxy-4-methyloct-5-enoic acid?
The InChIKey is SKMJTYRKOIIVFF-MHTMNENMSA-N. The full InChI is InChI=1S/C9H16O3/c1-7(3-5-8(2)10)4-6-9(11)12/h3,5,7-8,10H,4,6H2,1-2H3,(H,11,12)/b5-3-/t7-,8?/m1/s1.
What are the key properties of (Z,4S)-7-hydroxy-4-methyloct-5-enoic acid?
(Z,4S)-7-hydroxy-4-methyloct-5-enoic acid has a molecular weight of 172.22 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4S)-7-hydroxy-4-methyloct-5-enoic acid is sourced from PubChem (CID 139590656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).