2-methyl-2-[2-[2-[(4E,8E)-8-methyltetradeca-4,8-dien-12-ynyl]-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolane

C24H38O4 — CID 164676248

IUPAC2-methyl-2-[2-[2-[(4E,8E)-8-methyltetradeca-4,8-dien-12-ynyl]-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolane
SMILESCC#CCC/C=C(\C)CC/C=C/CCCC1(CCC2(C)OCCO2)OCCO1
InChIInChI=1S/C24H38O4/c1-4-5-6-10-13-22(2)14-11-8-7-9-12-15-24(27-20-21-28-24)17-16-23(3)25-18-19-26-23/h7-8,13H,6,9-12,14-21H2,1-3H3/b8-7+,22-13+
InChIKeyAOUBGSWZDVQFNB-CASIMXJUSA-N
MW390.56 g/mol
LogP5.53
Rot. Bonds12

About 2-methyl-2-[2-[2-[(4E,8E)-8-methyltetradeca-4,8-dien-12-ynyl]-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolane

2-methyl-2-[2-[2-[(4E,8E)-8-methyltetradeca-4,8-dien-12-ynyl]-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolane (PubChem CID 164676248) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is 2-methyl-2-[2-[2-[(4E,8E)-8-methyltetradeca-4,8-dien-12-ynyl]-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-methyl-2-[2-[2-[(4E,8E)-8-methyltetradeca-4,8-dien-12-ynyl]-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolane
PubChem CID164676248
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name2-methyl-2-[2-[2-[(4E,8E)-8-methyltetradeca-4,8-dien-12-ynyl]-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolane
SMILESCC#CCC/C=C(\C)CC/C=C/CCCC1(CCC2(C)OCCO2)OCCO1
InChIInChI=1S/C24H38O4/c1-4-5-6-10-13-22(2)14-11-8-7-9-12-15-24(27-20-21-28-24)17-16-23(3)25-18-19-26-23/h7-8,13H,6,9-12,14-21H2,1-3H3/b8-7+,22-13+
InChIKeyAOUBGSWZDVQFNB-CASIMXJUSA-N
XLogP5.53
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-[2-[(4E,8E)-8-methyltetradeca-4,8-dien-12-ynyl]-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolane?
The IUPAC name of 2-methyl-2-[2-[2-[(4E,8E)-8-methyltetradeca-4,8-dien-12-ynyl]-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolane (CID 164676248) is 2-methyl-2-[2-[2-[(4E,8E)-8-methyltetradeca-4,8-dien-12-ynyl]-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolane.
What is the SMILES notation for 2-methyl-2-[2-[2-[(4E,8E)-8-methyltetradeca-4,8-dien-12-ynyl]-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolane?
The canonical SMILES for 2-methyl-2-[2-[2-[(4E,8E)-8-methyltetradeca-4,8-dien-12-ynyl]-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolane is CC#CCC/C=C(\C)CC/C=C/CCCC1(CCC2(C)OCCO2)OCCO1.
What is the InChIKey of 2-methyl-2-[2-[2-[(4E,8E)-8-methyltetradeca-4,8-dien-12-ynyl]-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolane?
The InChIKey is AOUBGSWZDVQFNB-CASIMXJUSA-N. The full InChI is InChI=1S/C24H38O4/c1-4-5-6-10-13-22(2)14-11-8-7-9-12-15-24(27-20-21-28-24)17-16-23(3)25-18-19-26-23/h7-8,13H,6,9-12,14-21H2,1-3H3/b8-7+,22-13+.
What are the key properties of 2-methyl-2-[2-[2-[(4E,8E)-8-methyltetradeca-4,8-dien-12-ynyl]-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolane?
2-methyl-2-[2-[2-[(4E,8E)-8-methyltetradeca-4,8-dien-12-ynyl]-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolane has a molecular weight of 390.56 g/mol, XLogP of 5.53, 12 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-[(4E,8E)-8-methyltetradeca-4,8-dien-12-ynyl]-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolane is sourced from PubChem (CID 164676248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).