(2S)-2-methyloct-6-yn-1-ol

C9H16O — CID 130123272

IUPAC(2S)-2-methyloct-6-yn-1-ol
SMILESCC#CCCC[C@H](C)CO
InChIInChI=1S/C9H16O/c1-3-4-5-6-7-9(2)8-10/h9-10H,5-8H2,1-2H3/t9-/m0/s1
InChIKeyBQTNWGYDGCTVDM-VIFPVBQESA-N
MW140.23 g/mol
LogP1.81
Rot. Bonds4

About (2S)-2-methyloct-6-yn-1-ol

(2S)-2-methyloct-6-yn-1-ol (PubChem CID 130123272) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is (2S)-2-methyloct-6-yn-1-ol.

Molecular Properties

Compound Name(2S)-2-methyloct-6-yn-1-ol
PubChem CID130123272
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name(2S)-2-methyloct-6-yn-1-ol
SMILESCC#CCCC[C@H](C)CO
InChIInChI=1S/C9H16O/c1-3-4-5-6-7-9(2)8-10/h9-10H,5-8H2,1-2H3/t9-/m0/s1
InChIKeyBQTNWGYDGCTVDM-VIFPVBQESA-N
XLogP1.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyloct-6-yn-1-ol?
The IUPAC name of (2S)-2-methyloct-6-yn-1-ol (CID 130123272) is (2S)-2-methyloct-6-yn-1-ol.
What is the SMILES notation for (2S)-2-methyloct-6-yn-1-ol?
The canonical SMILES for (2S)-2-methyloct-6-yn-1-ol is CC#CCCC[C@H](C)CO.
What is the InChIKey of (2S)-2-methyloct-6-yn-1-ol?
The InChIKey is BQTNWGYDGCTVDM-VIFPVBQESA-N. The full InChI is InChI=1S/C9H16O/c1-3-4-5-6-7-9(2)8-10/h9-10H,5-8H2,1-2H3/t9-/m0/s1.
What are the key properties of (2S)-2-methyloct-6-yn-1-ol?
(2S)-2-methyloct-6-yn-1-ol has a molecular weight of 140.23 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyloct-6-yn-1-ol is sourced from PubChem (CID 130123272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).