(E)-4-[(4R,5R)-5-hexyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol

C15H28O3 — CID 70643245

IUPAC(E)-4-[(4R,5R)-5-hexyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol
SMILESCCCCCC[C@H]1OC(C)(C)O[C@@H]1C/C=C/CO
InChIInChI=1S/C15H28O3/c1-4-5-6-7-10-13-14(11-8-9-12-16)18-15(2,3)17-13/h8-9,13-14,16H,4-7,10-12H2,1-3H3/b9-8+/t13-,14-/m1/s1
InChIKeyZGHUIBDZHSZWPQ-SJXIGLKTSA-N
MW256.39 g/mol
LogP3.42
Rot. Bonds8

About (E)-4-[(4R,5R)-5-hexyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol

(E)-4-[(4R,5R)-5-hexyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol (PubChem CID 70643245) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is (E)-4-[(4R,5R)-5-hexyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol.

Molecular Properties

Compound Name(E)-4-[(4R,5R)-5-hexyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol
PubChem CID70643245
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name(E)-4-[(4R,5R)-5-hexyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol
SMILESCCCCCC[C@H]1OC(C)(C)O[C@@H]1C/C=C/CO
InChIInChI=1S/C15H28O3/c1-4-5-6-7-10-13-14(11-8-9-12-16)18-15(2,3)17-13/h8-9,13-14,16H,4-7,10-12H2,1-3H3/b9-8+/t13-,14-/m1/s1
InChIKeyZGHUIBDZHSZWPQ-SJXIGLKTSA-N
XLogP3.42
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(4R,5R)-5-hexyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol?
The IUPAC name of (E)-4-[(4R,5R)-5-hexyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol (CID 70643245) is (E)-4-[(4R,5R)-5-hexyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol.
What is the SMILES notation for (E)-4-[(4R,5R)-5-hexyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol?
The canonical SMILES for (E)-4-[(4R,5R)-5-hexyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol is CCCCCC[C@H]1OC(C)(C)O[C@@H]1C/C=C/CO.
What is the InChIKey of (E)-4-[(4R,5R)-5-hexyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol?
The InChIKey is ZGHUIBDZHSZWPQ-SJXIGLKTSA-N. The full InChI is InChI=1S/C15H28O3/c1-4-5-6-7-10-13-14(11-8-9-12-16)18-15(2,3)17-13/h8-9,13-14,16H,4-7,10-12H2,1-3H3/b9-8+/t13-,14-/m1/s1.
What are the key properties of (E)-4-[(4R,5R)-5-hexyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol?
(E)-4-[(4R,5R)-5-hexyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol has a molecular weight of 256.39 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4R,5R)-5-hexyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol is sourced from PubChem (CID 70643245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).