(5R)-5-[(Z)-docos-13-enyl]-2,2-dimethyl-1,3-dioxolan-4-one

C27H50O3 — CID 101891753

IUPAC(5R)-5-[(Z)-docos-13-enyl]-2,2-dimethyl-1,3-dioxolan-4-one
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC[C@@H]1C(=O)OC(O1)(C)C
InChIInChI=1S/C27H50O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(28)30-27(2,3)29-25/h11-12,25H,4-10,13-24H2,1-3H3/b12-11-/t25-/m1/s1
InChIKeyMSQNXTDVGFHMGL-OKFWSBNLSA-N
MW422.70 g/mol
LogP11.10
Rot. Bonds20

About (5R)-5-[(Z)-docos-13-enyl]-2,2-dimethyl-1,3-dioxolan-4-one

(5R)-5-[(Z)-docos-13-enyl]-2,2-dimethyl-1,3-dioxolan-4-one (PubChem CID 101891753) has the molecular formula C27H50O3 and a molecular weight of 422.70 g/mol. Its IUPAC name is (5R)-5-[(Z)-docos-13-enyl]-2,2-dimethyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(5R)-5-[(Z)-docos-13-enyl]-2,2-dimethyl-1,3-dioxolan-4-one
PubChem CID101891753
Molecular FormulaC27H50O3
Molecular Weight422.70 g/mol
Exact Mass422.38
IUPAC Name(5R)-5-[(Z)-docos-13-enyl]-2,2-dimethyl-1,3-dioxolan-4-one
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC[C@@H]1C(=O)OC(O1)(C)C
InChIInChI=1S/C27H50O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(28)30-27(2,3)29-25/h11-12,25H,4-10,13-24H2,1-3H3/b12-11-/t25-/m1/s1
InChIKeyMSQNXTDVGFHMGL-OKFWSBNLSA-N
XLogP11.10
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity441

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.70
LogP ≤ 511.10
H-Bond Donors ≤ 50
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 (5R)-5-[(Z)-docos-13-enyl]-2,2-dimethyl-1,3-dioxolan-4-one?
The IUPAC name of (5R)-5-[(Z)-docos-13-enyl]-2,2-dimethyl-1,3-dioxolan-4-one (CID 101891753) is (5R)-5-[(Z)-docos-13-enyl]-2,2-dimethyl-1,3-dioxolan-4-one.
What is the SMILES notation for (5R)-5-[(Z)-docos-13-enyl]-2,2-dimethyl-1,3-dioxolan-4-one?
The canonical SMILES for (5R)-5-[(Z)-docos-13-enyl]-2,2-dimethyl-1,3-dioxolan-4-one is CCCCCCCC/C=C\CCCCCCCCCCCC[C@@H]1C(=O)OC(O1)(C)C.
What is the InChIKey of (5R)-5-[(Z)-docos-13-enyl]-2,2-dimethyl-1,3-dioxolan-4-one?
The InChIKey is MSQNXTDVGFHMGL-OKFWSBNLSA-N. The full InChI is InChI=1S/C27H50O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(28)30-27(2,3)29-25/h11-12,25H,4-10,13-24H2,1-3H3/b12-11-/t25-/m1/s1.
What are the key properties of (5R)-5-[(Z)-docos-13-enyl]-2,2-dimethyl-1,3-dioxolan-4-one?
(5R)-5-[(Z)-docos-13-enyl]-2,2-dimethyl-1,3-dioxolan-4-one has a molecular weight of 422.70 g/mol, XLogP of 11.10, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(Z)-docos-13-enyl]-2,2-dimethyl-1,3-dioxolan-4-one is sourced from PubChem (CID 101891753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).