(4R,5R)-4-heptyl-2,2-dimethyl-5-[(6R)-6-methyloct-7-en-2,4-diynyl]-1,3-dioxolane

C21H32O2 — CID 46855714

IUPAC(4R,5R)-4-heptyl-2,2-dimethyl-5-[(6R)-6-methyloct-7-en-2,4-diynyl]-1,3-dioxolane
SMILESC=C[C@@H](C)C#CC#CC[C@H]1OC(C)(C)O[C@@H]1CCCCCCC
InChIInChI=1S/C21H32O2/c1-6-8-9-10-13-16-19-20(23-21(4,5)22-19)17-14-11-12-15-18(3)7-2/h7,18-20H,2,6,8-10,13,16-17H2,1,3-5H3/t18-,19-,20-/m1/s1
InChIKeyDGEOFRPVIFARGY-VAMGGRTRSA-N
MW316.49 g/mol
LogP5.09
Rot. Bonds8

About (4R,5R)-4-heptyl-2,2-dimethyl-5-[(6R)-6-methyloct-7-en-2,4-diynyl]-1,3-dioxolane

(4R,5R)-4-heptyl-2,2-dimethyl-5-[(6R)-6-methyloct-7-en-2,4-diynyl]-1,3-dioxolane (PubChem CID 46855714) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (4R,5R)-4-heptyl-2,2-dimethyl-5-[(6R)-6-methyloct-7-en-2,4-diynyl]-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5R)-4-heptyl-2,2-dimethyl-5-[(6R)-6-methyloct-7-en-2,4-diynyl]-1,3-dioxolane
PubChem CID46855714
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name(4R,5R)-4-heptyl-2,2-dimethyl-5-[(6R)-6-methyloct-7-en-2,4-diynyl]-1,3-dioxolane
SMILESC=C[C@@H](C)C#CC#CC[C@H]1OC(C)(C)O[C@@H]1CCCCCCC
InChIInChI=1S/C21H32O2/c1-6-8-9-10-13-16-19-20(23-21(4,5)22-19)17-14-11-12-15-18(3)7-2/h7,18-20H,2,6,8-10,13,16-17H2,1,3-5H3/t18-,19-,20-/m1/s1
InChIKeyDGEOFRPVIFARGY-VAMGGRTRSA-N
XLogP5.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (4R,5R)-4-heptyl-2,2-dimethyl-5-[(6R)-6-methyloct-7-en-2,4-diynyl]-1,3-dioxolane?
The IUPAC name of (4R,5R)-4-heptyl-2,2-dimethyl-5-[(6R)-6-methyloct-7-en-2,4-diynyl]-1,3-dioxolane (CID 46855714) is (4R,5R)-4-heptyl-2,2-dimethyl-5-[(6R)-6-methyloct-7-en-2,4-diynyl]-1,3-dioxolane.
What is the SMILES notation for (4R,5R)-4-heptyl-2,2-dimethyl-5-[(6R)-6-methyloct-7-en-2,4-diynyl]-1,3-dioxolane?
The canonical SMILES for (4R,5R)-4-heptyl-2,2-dimethyl-5-[(6R)-6-methyloct-7-en-2,4-diynyl]-1,3-dioxolane is C=C[C@@H](C)C#CC#CC[C@H]1OC(C)(C)O[C@@H]1CCCCCCC.
What is the InChIKey of (4R,5R)-4-heptyl-2,2-dimethyl-5-[(6R)-6-methyloct-7-en-2,4-diynyl]-1,3-dioxolane?
The InChIKey is DGEOFRPVIFARGY-VAMGGRTRSA-N. The full InChI is InChI=1S/C21H32O2/c1-6-8-9-10-13-16-19-20(23-21(4,5)22-19)17-14-11-12-15-18(3)7-2/h7,18-20H,2,6,8-10,13,16-17H2,1,3-5H3/t18-,19-,20-/m1/s1.
What are the key properties of (4R,5R)-4-heptyl-2,2-dimethyl-5-[(6R)-6-methyloct-7-en-2,4-diynyl]-1,3-dioxolane?
(4R,5R)-4-heptyl-2,2-dimethyl-5-[(6R)-6-methyloct-7-en-2,4-diynyl]-1,3-dioxolane has a molecular weight of 316.49 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-heptyl-2,2-dimethyl-5-[(6R)-6-methyloct-7-en-2,4-diynyl]-1,3-dioxolane is sourced from PubChem (CID 46855714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).