[2-methyl-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dioxolan-4-yl]methyl dodecanoate

C28H48O4 — CID 20657663

IUPAC[2-methyl-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dioxolan-4-yl]methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC1COC(C)(C=CC2=C(C)CCCC2(C)C)O1
InChIInChI=1S/C28H48O4/c1-6-7-8-9-10-11-12-13-14-17-26(29)30-21-24-22-31-28(5,32-24)20-18-25-23(2)16-15-19-27(25,3)4/h18,20,24H,6-17,19,21-22H2,1-5H3
InChIKeyHJQQURNSVOIOQN-UHFFFAOYSA-N
MW448.69 g/mol
LogP7.66
Rot. Bonds14

About [2-methyl-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dioxolan-4-yl]methyl dodecanoate

[2-methyl-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dioxolan-4-yl]methyl dodecanoate (PubChem CID 20657663) has the molecular formula C28H48O4 and a molecular weight of 448.69 g/mol. Its IUPAC name is [2-methyl-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dioxolan-4-yl]methyl dodecanoate.

Molecular Properties

Compound Name[2-methyl-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dioxolan-4-yl]methyl dodecanoate
PubChem CID20657663
Molecular FormulaC28H48O4
Molecular Weight448.69 g/mol
Exact Mass448.36
IUPAC Name[2-methyl-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dioxolan-4-yl]methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC1COC(C)(C=CC2=C(C)CCCC2(C)C)O1
InChIInChI=1S/C28H48O4/c1-6-7-8-9-10-11-12-13-14-17-26(29)30-21-24-22-31-28(5,32-24)20-18-25-23(2)16-15-19-27(25,3)4/h18,20,24H,6-17,19,21-22H2,1-5H3
InChIKeyHJQQURNSVOIOQN-UHFFFAOYSA-N
XLogP7.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.69
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-methyl-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dioxolan-4-yl]methyl dodecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dioxolan-4-yl]methyl dodecanoate?
The IUPAC name of [2-methyl-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dioxolan-4-yl]methyl dodecanoate (CID 20657663) is [2-methyl-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dioxolan-4-yl]methyl dodecanoate.
What is the SMILES notation for [2-methyl-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dioxolan-4-yl]methyl dodecanoate?
The canonical SMILES for [2-methyl-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dioxolan-4-yl]methyl dodecanoate is CCCCCCCCCCCC(=O)OCC1COC(C)(C=CC2=C(C)CCCC2(C)C)O1.
What is the InChIKey of [2-methyl-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dioxolan-4-yl]methyl dodecanoate?
The InChIKey is HJQQURNSVOIOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O4/c1-6-7-8-9-10-11-12-13-14-17-26(29)30-21-24-22-31-28(5,32-24)20-18-25-23(2)16-15-19-27(25,3)4/h18,20,24H,6-17,19,21-22H2,1-5H3.
What are the key properties of [2-methyl-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dioxolan-4-yl]methyl dodecanoate?
[2-methyl-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dioxolan-4-yl]methyl dodecanoate has a molecular weight of 448.69 g/mol, XLogP of 7.66, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dioxolan-4-yl]methyl dodecanoate is sourced from PubChem (CID 20657663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).