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

C22H42O3 — CID 10713157

IUPAC(E)-5-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-ol
SMILESCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@@H]1CC/C=C/CO
InChIInChI=1S/C22H42O3/c1-4-5-6-7-8-9-10-11-12-14-17-20-21(18-15-13-16-19-23)25-22(2,3)24-20/h13,16,20-21,23H,4-12,14-15,17-19H2,1-3H3/b16-13+/t20-,21-/m1/s1
InChIKeyLXDILEVLYFDAEC-UZAOCVSLSA-N
MW354.58 g/mol
LogP6.15
Rot. Bonds15

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

(E)-5-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-ol (PubChem CID 10713157) has the molecular formula C22H42O3 and a molecular weight of 354.58 g/mol. Its IUPAC name is (E)-5-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-ol.

Molecular Properties

Compound Name(E)-5-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-ol
PubChem CID10713157
Molecular FormulaC22H42O3
Molecular Weight354.58 g/mol
Exact Mass354.31
IUPAC Name(E)-5-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-ol
SMILESCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@@H]1CC/C=C/CO
InChIInChI=1S/C22H42O3/c1-4-5-6-7-8-9-10-11-12-14-17-20-21(18-15-13-16-19-23)25-22(2,3)24-20/h13,16,20-21,23H,4-12,14-15,17-19H2,1-3H3/b16-13+/t20-,21-/m1/s1
InChIKeyLXDILEVLYFDAEC-UZAOCVSLSA-N
XLogP6.15
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 56.15
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)-5-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-ol?
The IUPAC name of (E)-5-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-ol (CID 10713157) is (E)-5-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-ol.
What is the SMILES notation for (E)-5-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-ol?
The canonical SMILES for (E)-5-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-ol is CCCCCCCCCCCC[C@H]1OC(C)(C)O[C@@H]1CC/C=C/CO.
What is the InChIKey of (E)-5-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-ol?
The InChIKey is LXDILEVLYFDAEC-UZAOCVSLSA-N. The full InChI is InChI=1S/C22H42O3/c1-4-5-6-7-8-9-10-11-12-14-17-20-21(18-15-13-16-19-23)25-22(2,3)24-20/h13,16,20-21,23H,4-12,14-15,17-19H2,1-3H3/b16-13+/t20-,21-/m1/s1.
What are the key properties of (E)-5-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-ol?
(E)-5-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-ol has a molecular weight of 354.58 g/mol, XLogP of 6.15, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-ol is sourced from PubChem (CID 10713157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).