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

C23H36O4 — CID 56995378

IUPAC2-methyl-2-[2-[2-(8-methyltrideca-4,8-dien-12-ynyl)-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolane
SMILESC#CCCC=C(C)CCC=CCCCC1(CCC2(C)OCCO2)OCCO1
InChIInChI=1S/C23H36O4/c1-4-5-9-12-21(2)13-10-7-6-8-11-14-23(26-19-20-27-23)16-15-22(3)24-17-18-25-22/h1,6-7,12H,5,8-11,13-20H2,2-3H3
InChIKeyNIYZHJPJXYMRCK-UHFFFAOYSA-N
MW376.54 g/mol
LogP5.14
Rot. Bonds12

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

2-methyl-2-[2-[2-(8-methyltrideca-4,8-dien-12-ynyl)-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolane (PubChem CID 56995378) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is 2-methyl-2-[2-[2-(8-methyltrideca-4,8-dien-12-ynyl)-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-methyl-2-[2-[2-(8-methyltrideca-4,8-dien-12-ynyl)-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolane
PubChem CID56995378
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name2-methyl-2-[2-[2-(8-methyltrideca-4,8-dien-12-ynyl)-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolane
SMILESC#CCCC=C(C)CCC=CCCCC1(CCC2(C)OCCO2)OCCO1
InChIInChI=1S/C23H36O4/c1-4-5-9-12-21(2)13-10-7-6-8-11-14-23(26-19-20-27-23)16-15-22(3)24-17-18-25-22/h1,6-7,12H,5,8-11,13-20H2,2-3H3
InChIKeyNIYZHJPJXYMRCK-UHFFFAOYSA-N
XLogP5.14
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.14
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-(8-methyltrideca-4,8-dien-12-ynyl)-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolane?
The IUPAC name of 2-methyl-2-[2-[2-(8-methyltrideca-4,8-dien-12-ynyl)-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolane (CID 56995378) is 2-methyl-2-[2-[2-(8-methyltrideca-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-(8-methyltrideca-4,8-dien-12-ynyl)-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolane?
The canonical SMILES for 2-methyl-2-[2-[2-(8-methyltrideca-4,8-dien-12-ynyl)-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolane is C#CCCC=C(C)CCC=CCCCC1(CCC2(C)OCCO2)OCCO1.
What is the InChIKey of 2-methyl-2-[2-[2-(8-methyltrideca-4,8-dien-12-ynyl)-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolane?
The InChIKey is NIYZHJPJXYMRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4/c1-4-5-9-12-21(2)13-10-7-6-8-11-14-23(26-19-20-27-23)16-15-22(3)24-17-18-25-22/h1,6-7,12H,5,8-11,13-20H2,2-3H3.
What are the key properties of 2-methyl-2-[2-[2-(8-methyltrideca-4,8-dien-12-ynyl)-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolane?
2-methyl-2-[2-[2-(8-methyltrideca-4,8-dien-12-ynyl)-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolane has a molecular weight of 376.54 g/mol, XLogP of 5.14, 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-(8-methyltrideca-4,8-dien-12-ynyl)-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolane is sourced from PubChem (CID 56995378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).