10-(2-hydroxypropan-2-yloxy)heptadec-1-en-4,6-diyn-3-yl acetate

C22H34O4 — CID 90721415

IUPAC10-(2-hydroxypropan-2-yloxy)heptadec-1-en-4,6-diyn-3-yl acetate
SMILESC=CC(C#CC#CCCC(CCCCCCC)OC(C)(C)O)OC(C)=O
InChIInChI=1S/C22H34O4/c1-6-8-9-10-14-17-21(26-22(4,5)24)18-15-12-11-13-16-20(7-2)25-19(3)23/h7,20-21,24H,2,6,8-10,14-15,17-18H2,1,3-5H3
InChIKeyANLBEGDVYHPTDV-UHFFFAOYSA-N
MW362.51 g/mol
LogP4.37
Rot. Bonds12

About 10-(2-hydroxypropan-2-yloxy)heptadec-1-en-4,6-diyn-3-yl acetate

10-(2-hydroxypropan-2-yloxy)heptadec-1-en-4,6-diyn-3-yl acetate (PubChem CID 90721415) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 10-(2-hydroxypropan-2-yloxy)heptadec-1-en-4,6-diyn-3-yl acetate.

Molecular Properties

Compound Name10-(2-hydroxypropan-2-yloxy)heptadec-1-en-4,6-diyn-3-yl acetate
PubChem CID90721415
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name10-(2-hydroxypropan-2-yloxy)heptadec-1-en-4,6-diyn-3-yl acetate
SMILESC=CC(C#CC#CCCC(CCCCCCC)OC(C)(C)O)OC(C)=O
InChIInChI=1S/C22H34O4/c1-6-8-9-10-14-17-21(26-22(4,5)24)18-15-12-11-13-16-20(7-2)25-19(3)23/h7,20-21,24H,2,6,8-10,14-15,17-18H2,1,3-5H3
InChIKeyANLBEGDVYHPTDV-UHFFFAOYSA-N
XLogP4.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': '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 10-(2-hydroxypropan-2-yloxy)heptadec-1-en-4,6-diyn-3-yl acetate?
The IUPAC name of 10-(2-hydroxypropan-2-yloxy)heptadec-1-en-4,6-diyn-3-yl acetate (CID 90721415) is 10-(2-hydroxypropan-2-yloxy)heptadec-1-en-4,6-diyn-3-yl acetate.
What is the SMILES notation for 10-(2-hydroxypropan-2-yloxy)heptadec-1-en-4,6-diyn-3-yl acetate?
The canonical SMILES for 10-(2-hydroxypropan-2-yloxy)heptadec-1-en-4,6-diyn-3-yl acetate is C=CC(C#CC#CCCC(CCCCCCC)OC(C)(C)O)OC(C)=O.
What is the InChIKey of 10-(2-hydroxypropan-2-yloxy)heptadec-1-en-4,6-diyn-3-yl acetate?
The InChIKey is ANLBEGDVYHPTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-6-8-9-10-14-17-21(26-22(4,5)24)18-15-12-11-13-16-20(7-2)25-19(3)23/h7,20-21,24H,2,6,8-10,14-15,17-18H2,1,3-5H3.
What are the key properties of 10-(2-hydroxypropan-2-yloxy)heptadec-1-en-4,6-diyn-3-yl acetate?
10-(2-hydroxypropan-2-yloxy)heptadec-1-en-4,6-diyn-3-yl acetate has a molecular weight of 362.51 g/mol, XLogP of 4.37, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-hydroxypropan-2-yloxy)heptadec-1-en-4,6-diyn-3-yl acetate is sourced from PubChem (CID 90721415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).