1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one

C16H28O3 — CID 70643253

IUPAC1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one
SMILESC=CC(=O)C[C@H]1OC(C)(C)O[C@@H]1CCCCCCC
InChIInChI=1S/C16H28O3/c1-5-7-8-9-10-11-14-15(12-13(17)6-2)19-16(3,4)18-14/h6,14-15H,2,5,7-12H2,1,3-4H3/t14-,15-/m1/s1
InChIKeyGTYFFXUEIJQBQT-HUUCEWRRSA-N
MW268.40 g/mol
LogP4.01
Rot. Bonds9

About 1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one

1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one (PubChem CID 70643253) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one.

Molecular Properties

Compound Name1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one
PubChem CID70643253
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one
SMILESC=CC(=O)C[C@H]1OC(C)(C)O[C@@H]1CCCCCCC
InChIInChI=1S/C16H28O3/c1-5-7-8-9-10-11-14-15(12-13(17)6-2)19-16(3,4)18-14/h6,14-15H,2,5,7-12H2,1,3-4H3/t14-,15-/m1/s1
InChIKeyGTYFFXUEIJQBQT-HUUCEWRRSA-N
XLogP4.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one?
The IUPAC name of 1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one (CID 70643253) is 1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one.
What is the SMILES notation for 1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one?
The canonical SMILES for 1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one is C=CC(=O)C[C@H]1OC(C)(C)O[C@@H]1CCCCCCC.
What is the InChIKey of 1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one?
The InChIKey is GTYFFXUEIJQBQT-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H28O3/c1-5-7-8-9-10-11-14-15(12-13(17)6-2)19-16(3,4)18-14/h6,14-15H,2,5,7-12H2,1,3-4H3/t14-,15-/m1/s1.
What are the key properties of 1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one?
1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one has a molecular weight of 268.40 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one is sourced from PubChem (CID 70643253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).