(3S,4S)-4-(methoxymethoxy)-3-methylhex-5-yn-1-ol

C9H16O3 — CID 11052105

IUPAC(3S,4S)-4-(methoxymethoxy)-3-methylhex-5-yn-1-ol
SMILESC#C[C@@H](OCOC)[C@@H](C)CCO
InChIInChI=1S/C9H16O3/c1-4-9(12-7-11-3)8(2)5-6-10/h1,8-10H,5-7H2,2-3H3/t8-,9+/m0/s1
InChIKeyZWSYMCVELSCCLK-DTWKUNHWSA-N
MW172.22 g/mol
LogP0.63
Rot. Bonds6

About (3S,4S)-4-(methoxymethoxy)-3-methylhex-5-yn-1-ol

(3S,4S)-4-(methoxymethoxy)-3-methylhex-5-yn-1-ol (PubChem CID 11052105) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (3S,4S)-4-(methoxymethoxy)-3-methylhex-5-yn-1-ol.

Molecular Properties

Compound Name(3S,4S)-4-(methoxymethoxy)-3-methylhex-5-yn-1-ol
PubChem CID11052105
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(3S,4S)-4-(methoxymethoxy)-3-methylhex-5-yn-1-ol
SMILESC#C[C@@H](OCOC)[C@@H](C)CCO
InChIInChI=1S/C9H16O3/c1-4-9(12-7-11-3)8(2)5-6-10/h1,8-10H,5-7H2,2-3H3/t8-,9+/m0/s1
InChIKeyZWSYMCVELSCCLK-DTWKUNHWSA-N
XLogP0.63
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S,4S)-4-(methoxymethoxy)-3-methylhex-5-yn-1-ol 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 (3S,4S)-4-(methoxymethoxy)-3-methylhex-5-yn-1-ol?
The IUPAC name of (3S,4S)-4-(methoxymethoxy)-3-methylhex-5-yn-1-ol (CID 11052105) is (3S,4S)-4-(methoxymethoxy)-3-methylhex-5-yn-1-ol.
What is the SMILES notation for (3S,4S)-4-(methoxymethoxy)-3-methylhex-5-yn-1-ol?
The canonical SMILES for (3S,4S)-4-(methoxymethoxy)-3-methylhex-5-yn-1-ol is C#C[C@@H](OCOC)[C@@H](C)CCO.
What is the InChIKey of (3S,4S)-4-(methoxymethoxy)-3-methylhex-5-yn-1-ol?
The InChIKey is ZWSYMCVELSCCLK-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-9(12-7-11-3)8(2)5-6-10/h1,8-10H,5-7H2,2-3H3/t8-,9+/m0/s1.
What are the key properties of (3S,4S)-4-(methoxymethoxy)-3-methylhex-5-yn-1-ol?
(3S,4S)-4-(methoxymethoxy)-3-methylhex-5-yn-1-ol has a molecular weight of 172.22 g/mol, XLogP of 0.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(methoxymethoxy)-3-methylhex-5-yn-1-ol is sourced from PubChem (CID 11052105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).