2-methyl-9-(2-methyl-1,3-dioxolan-2-yl)non-2-en-6-yn-4-ol

C14H22O3 — CID 139255408

IUPAC2-methyl-9-(2-methyl-1,3-dioxolan-2-yl)non-2-en-6-yn-4-ol
SMILESCC(C)=CC(O)CC#CCCC1(C)OCCO1
InChIInChI=1S/C14H22O3/c1-12(2)11-13(15)7-5-4-6-8-14(3)16-9-10-17-14/h11,13,15H,6-10H2,1-3H3
InChIKeyXJMYRLMFMYMBRK-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.25
Rot. Bonds4

About 2-methyl-9-(2-methyl-1,3-dioxolan-2-yl)non-2-en-6-yn-4-ol

2-methyl-9-(2-methyl-1,3-dioxolan-2-yl)non-2-en-6-yn-4-ol (PubChem CID 139255408) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-methyl-9-(2-methyl-1,3-dioxolan-2-yl)non-2-en-6-yn-4-ol.

Molecular Properties

Compound Name2-methyl-9-(2-methyl-1,3-dioxolan-2-yl)non-2-en-6-yn-4-ol
PubChem CID139255408
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name2-methyl-9-(2-methyl-1,3-dioxolan-2-yl)non-2-en-6-yn-4-ol
SMILESCC(C)=CC(O)CC#CCCC1(C)OCCO1
InChIInChI=1S/C14H22O3/c1-12(2)11-13(15)7-5-4-6-8-14(3)16-9-10-17-14/h11,13,15H,6-10H2,1-3H3
InChIKeyXJMYRLMFMYMBRK-UHFFFAOYSA-N
XLogP2.25
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-9-(2-methyl-1,3-dioxolan-2-yl)non-2-en-6-yn-4-ol?
The IUPAC name of 2-methyl-9-(2-methyl-1,3-dioxolan-2-yl)non-2-en-6-yn-4-ol (CID 139255408) is 2-methyl-9-(2-methyl-1,3-dioxolan-2-yl)non-2-en-6-yn-4-ol.
What is the SMILES notation for 2-methyl-9-(2-methyl-1,3-dioxolan-2-yl)non-2-en-6-yn-4-ol?
The canonical SMILES for 2-methyl-9-(2-methyl-1,3-dioxolan-2-yl)non-2-en-6-yn-4-ol is CC(C)=CC(O)CC#CCCC1(C)OCCO1.
What is the InChIKey of 2-methyl-9-(2-methyl-1,3-dioxolan-2-yl)non-2-en-6-yn-4-ol?
The InChIKey is XJMYRLMFMYMBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-12(2)11-13(15)7-5-4-6-8-14(3)16-9-10-17-14/h11,13,15H,6-10H2,1-3H3.
What are the key properties of 2-methyl-9-(2-methyl-1,3-dioxolan-2-yl)non-2-en-6-yn-4-ol?
2-methyl-9-(2-methyl-1,3-dioxolan-2-yl)non-2-en-6-yn-4-ol has a molecular weight of 238.33 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-9-(2-methyl-1,3-dioxolan-2-yl)non-2-en-6-yn-4-ol is sourced from PubChem (CID 139255408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).