8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diyn-1-ol

C20H30O3 — CID 123197702

IUPAC8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diyn-1-ol
SMILESCCCCCCC[C@H]1OC(C)(C)O[C@@H]1CC#CC#CC=CCO
InChIInChI=1S/C20H30O3/c1-4-5-6-9-12-15-18-19(23-20(2,3)22-18)16-13-10-7-8-11-14-17-21/h11,14,18-19,21H,4-6,9,12,15-17H2,1-3H3/t18-,19-/m1/s1
InChIKeyWPRODYUJBHOIMV-RTBURBONSA-N
MW318.46 g/mol
LogP3.81
Rot. Bonds8

About 8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diyn-1-ol

8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diyn-1-ol (PubChem CID 123197702) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diyn-1-ol.

Molecular Properties

Compound Name8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diyn-1-ol
PubChem CID123197702
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diyn-1-ol
SMILESCCCCCCC[C@H]1OC(C)(C)O[C@@H]1CC#CC#CC=CCO
InChIInChI=1S/C20H30O3/c1-4-5-6-9-12-15-18-19(23-20(2,3)22-18)16-13-10-7-8-11-14-17-21/h11,14,18-19,21H,4-6,9,12,15-17H2,1-3H3/t18-,19-/m1/s1
InChIKeyWPRODYUJBHOIMV-RTBURBONSA-N
XLogP3.81
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diyn-1-ol?
The IUPAC name of 8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diyn-1-ol (CID 123197702) is 8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diyn-1-ol.
What is the SMILES notation for 8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diyn-1-ol?
The canonical SMILES for 8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diyn-1-ol is CCCCCCC[C@H]1OC(C)(C)O[C@@H]1CC#CC#CC=CCO.
What is the InChIKey of 8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diyn-1-ol?
The InChIKey is WPRODYUJBHOIMV-RTBURBONSA-N. The full InChI is InChI=1S/C20H30O3/c1-4-5-6-9-12-15-18-19(23-20(2,3)22-18)16-13-10-7-8-11-14-17-21/h11,14,18-19,21H,4-6,9,12,15-17H2,1-3H3/t18-,19-/m1/s1.
What are the key properties of 8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diyn-1-ol?
8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diyn-1-ol has a molecular weight of 318.46 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diyn-1-ol is sourced from PubChem (CID 123197702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).