5-methyloct-3-yne-1,5-diol

C9H16O2 — CID 15261

IUPAC5-methyloct-3-yne-1,5-diol
SMILESCCCC(C)(O)C#CCCO
InChIInChI=1S/C9H16O2/c1-3-6-9(2,11)7-4-5-8-10/h10-11H,3,5-6,8H2,1-2H3
InChIKeyCGVDBRFZECWFMV-UHFFFAOYSA-N
MW156.22 g/mol
LogP0.92
Rot. Bonds3

About 5-methyloct-3-yne-1,5-diol

5-methyloct-3-yne-1,5-diol (PubChem CID 15261) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 5-methyloct-3-yne-1,5-diol.

Molecular Properties

Compound Name5-methyloct-3-yne-1,5-diol
PubChem CID15261
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name5-methyloct-3-yne-1,5-diol
SMILESCCCC(C)(O)C#CCCO
InChIInChI=1S/C9H16O2/c1-3-6-9(2,11)7-4-5-8-10/h10-11H,3,5-6,8H2,1-2H3
InChIKeyCGVDBRFZECWFMV-UHFFFAOYSA-N
XLogP0.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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4,7-Dimethyl-5-decyne-4,7-diol
CID 135969
3-Nonyne-1,5-diol, 5-methyl-
CID 15259
3-Nonyne-1,5-diol, 5-ethyl-7-methyl-
CID 56817
4-Isopropyl-5-methylhex-2-yne-1,4-diol
CID 539414
6-Methyl-5-isopropyl-3-heptyne-2,5-diol
CID 587957
2,4,7,9-Tetramethyldec-5-yne-1,4,7-triol
CID 88184229
(3R,4S)-4-methylhept-5-yne-3,4-diol
CID 121273235
4-Ethylhex-2-yne-1,4-diol
CID 21188873
5-Ethylhept-2-yne-1,5-diol
CID 11126505
6-Ethyl-2-methyloct-4-yne-3,6-diol
CID 59944596

Frequently Asked Questions

What is the IUPAC name of 5-methyloct-3-yne-1,5-diol?
The IUPAC name of 5-methyloct-3-yne-1,5-diol (CID 15261) is 5-methyloct-3-yne-1,5-diol.
What is the SMILES notation for 5-methyloct-3-yne-1,5-diol?
The canonical SMILES for 5-methyloct-3-yne-1,5-diol is CCCC(C)(O)C#CCCO.
What is the InChIKey of 5-methyloct-3-yne-1,5-diol?
The InChIKey is CGVDBRFZECWFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-3-6-9(2,11)7-4-5-8-10/h10-11H,3,5-6,8H2,1-2H3.
What are the key properties of 5-methyloct-3-yne-1,5-diol?
5-methyloct-3-yne-1,5-diol has a molecular weight of 156.22 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyloct-3-yne-1,5-diol is sourced from PubChem (CID 15261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).