(2S)-1-(methoxymethoxy)hept-5-yn-2-ol

C9H16O3 — CID 138970081

IUPAC(2S)-1-(methoxymethoxy)hept-5-yn-2-ol
SMILESCC#CCC[C@H](O)COCOC
InChIInChI=1S/C9H16O3/c1-3-4-5-6-9(10)7-12-8-11-2/h9-10H,5-8H2,1-2H3/t9-/m0/s1
InChIKeyMFAVUKLSLOROPG-VIFPVBQESA-N
MW172.22 g/mol
LogP0.77
Rot. Bonds6

About (2S)-1-(methoxymethoxy)hept-5-yn-2-ol

(2S)-1-(methoxymethoxy)hept-5-yn-2-ol (PubChem CID 138970081) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (2S)-1-(methoxymethoxy)hept-5-yn-2-ol.

Molecular Properties

Compound Name(2S)-1-(methoxymethoxy)hept-5-yn-2-ol
PubChem CID138970081
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(2S)-1-(methoxymethoxy)hept-5-yn-2-ol
SMILESCC#CCC[C@H](O)COCOC
InChIInChI=1S/C9H16O3/c1-3-4-5-6-9(10)7-12-8-11-2/h9-10H,5-8H2,1-2H3/t9-/m0/s1
InChIKeyMFAVUKLSLOROPG-VIFPVBQESA-N
XLogP0.77
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 ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(methoxymethoxy)hept-5-yn-2-ol?
The IUPAC name of (2S)-1-(methoxymethoxy)hept-5-yn-2-ol (CID 138970081) is (2S)-1-(methoxymethoxy)hept-5-yn-2-ol.
What is the SMILES notation for (2S)-1-(methoxymethoxy)hept-5-yn-2-ol?
The canonical SMILES for (2S)-1-(methoxymethoxy)hept-5-yn-2-ol is CC#CCC[C@H](O)COCOC.
What is the InChIKey of (2S)-1-(methoxymethoxy)hept-5-yn-2-ol?
The InChIKey is MFAVUKLSLOROPG-VIFPVBQESA-N. The full InChI is InChI=1S/C9H16O3/c1-3-4-5-6-9(10)7-12-8-11-2/h9-10H,5-8H2,1-2H3/t9-/m0/s1.
What are the key properties of (2S)-1-(methoxymethoxy)hept-5-yn-2-ol?
(2S)-1-(methoxymethoxy)hept-5-yn-2-ol has a molecular weight of 172.22 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(methoxymethoxy)hept-5-yn-2-ol is sourced from PubChem (CID 138970081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).