(4S)-2,2-dimethyl-4-(octadecoxymethyl)-1,3-dioxolane

C24H48O3 — CID 18600939

IUPAC(4S)-2,2-dimethyl-4-(octadecoxymethyl)-1,3-dioxolane
SMILESCCCCCCCCCCCCCCCCCCOC[C@H]1COC(C)(C)O1
InChIInChI=1S/C24H48O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-21-23-22-26-24(2,3)27-23/h23H,4-22H2,1-3H3/t23-/m0/s1
InChIKeyPADBVTRAZHOORO-QHCPKHFHSA-N
MW384.65 g/mol
LogP7.42
Rot. Bonds19

About (4S)-2,2-dimethyl-4-(octadecoxymethyl)-1,3-dioxolane

(4S)-2,2-dimethyl-4-(octadecoxymethyl)-1,3-dioxolane (PubChem CID 18600939) has the molecular formula C24H48O3 and a molecular weight of 384.65 g/mol. Its IUPAC name is (4S)-2,2-dimethyl-4-(octadecoxymethyl)-1,3-dioxolane.

Molecular Properties

Compound Name(4S)-2,2-dimethyl-4-(octadecoxymethyl)-1,3-dioxolane
PubChem CID18600939
Molecular FormulaC24H48O3
Molecular Weight384.65 g/mol
Exact Mass384.36
IUPAC Name(4S)-2,2-dimethyl-4-(octadecoxymethyl)-1,3-dioxolane
SMILESCCCCCCCCCCCCCCCCCCOC[C@H]1COC(C)(C)O1
InChIInChI=1S/C24H48O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-21-23-22-26-24(2,3)27-23/h23H,4-22H2,1-3H3/t23-/m0/s1
InChIKeyPADBVTRAZHOORO-QHCPKHFHSA-N
XLogP7.42
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.65
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-2,2-dimethyl-4-(octadecoxymethyl)-1,3-dioxolane?
The IUPAC name of (4S)-2,2-dimethyl-4-(octadecoxymethyl)-1,3-dioxolane (CID 18600939) is (4S)-2,2-dimethyl-4-(octadecoxymethyl)-1,3-dioxolane.
What is the SMILES notation for (4S)-2,2-dimethyl-4-(octadecoxymethyl)-1,3-dioxolane?
The canonical SMILES for (4S)-2,2-dimethyl-4-(octadecoxymethyl)-1,3-dioxolane is CCCCCCCCCCCCCCCCCCOC[C@H]1COC(C)(C)O1.
What is the InChIKey of (4S)-2,2-dimethyl-4-(octadecoxymethyl)-1,3-dioxolane?
The InChIKey is PADBVTRAZHOORO-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H48O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-21-23-22-26-24(2,3)27-23/h23H,4-22H2,1-3H3/t23-/m0/s1.
What are the key properties of (4S)-2,2-dimethyl-4-(octadecoxymethyl)-1,3-dioxolane?
(4S)-2,2-dimethyl-4-(octadecoxymethyl)-1,3-dioxolane has a molecular weight of 384.65 g/mol, XLogP of 7.42, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,2-dimethyl-4-(octadecoxymethyl)-1,3-dioxolane is sourced from PubChem (CID 18600939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).