(4E,8E)-8-methyl-1-[2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,3-dioxolan-2-yl]tetradeca-4,8-dien-12-yn-7-ol

C24H38O5 — CID 67122227

IUPAC(4E,8E)-8-methyl-1-[2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,3-dioxolan-2-yl]tetradeca-4,8-dien-12-yn-7-ol
SMILESCC#CCC/C=C(\C)C(O)C/C=C/CCCC1(CCC2(C)OCCO2)OCCO1
InChIInChI=1S/C24H38O5/c1-4-5-6-9-12-21(2)22(25)13-10-7-8-11-14-24(28-19-20-29-24)16-15-23(3)26-17-18-27-23/h7,10,12,22,25H,6,8-9,11,13-20H2,1-3H3/b10-7+,21-12+
InChIKeyYJIZKXDXUYRMEU-VCFHYYAGSA-N
MW406.56 g/mol
LogP4.50
Rot. Bonds12

About (4E,8E)-8-methyl-1-[2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,3-dioxolan-2-yl]tetradeca-4,8-dien-12-yn-7-ol

(4E,8E)-8-methyl-1-[2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,3-dioxolan-2-yl]tetradeca-4,8-dien-12-yn-7-ol (PubChem CID 67122227) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is (4E,8E)-8-methyl-1-[2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,3-dioxolan-2-yl]tetradeca-4,8-dien-12-yn-7-ol.

Molecular Properties

Compound Name(4E,8E)-8-methyl-1-[2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,3-dioxolan-2-yl]tetradeca-4,8-dien-12-yn-7-ol
PubChem CID67122227
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name(4E,8E)-8-methyl-1-[2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,3-dioxolan-2-yl]tetradeca-4,8-dien-12-yn-7-ol
SMILESCC#CCC/C=C(\C)C(O)C/C=C/CCCC1(CCC2(C)OCCO2)OCCO1
InChIInChI=1S/C24H38O5/c1-4-5-6-9-12-21(2)22(25)13-10-7-8-11-14-24(28-19-20-29-24)16-15-23(3)26-17-18-27-23/h7,10,12,22,25H,6,8-9,11,13-20H2,1-3H3/b10-7+,21-12+
InChIKeyYJIZKXDXUYRMEU-VCFHYYAGSA-N
XLogP4.50
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (4E,8E)-8-methyl-1-[2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,3-dioxolan-2-yl]tetradeca-4,8-dien-12-yn-7-ol?
The IUPAC name of (4E,8E)-8-methyl-1-[2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,3-dioxolan-2-yl]tetradeca-4,8-dien-12-yn-7-ol (CID 67122227) is (4E,8E)-8-methyl-1-[2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,3-dioxolan-2-yl]tetradeca-4,8-dien-12-yn-7-ol.
What is the SMILES notation for (4E,8E)-8-methyl-1-[2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,3-dioxolan-2-yl]tetradeca-4,8-dien-12-yn-7-ol?
The canonical SMILES for (4E,8E)-8-methyl-1-[2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,3-dioxolan-2-yl]tetradeca-4,8-dien-12-yn-7-ol is CC#CCC/C=C(\C)C(O)C/C=C/CCCC1(CCC2(C)OCCO2)OCCO1.
What is the InChIKey of (4E,8E)-8-methyl-1-[2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,3-dioxolan-2-yl]tetradeca-4,8-dien-12-yn-7-ol?
The InChIKey is YJIZKXDXUYRMEU-VCFHYYAGSA-N. The full InChI is InChI=1S/C24H38O5/c1-4-5-6-9-12-21(2)22(25)13-10-7-8-11-14-24(28-19-20-29-24)16-15-23(3)26-17-18-27-23/h7,10,12,22,25H,6,8-9,11,13-20H2,1-3H3/b10-7+,21-12+.
What are the key properties of (4E,8E)-8-methyl-1-[2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,3-dioxolan-2-yl]tetradeca-4,8-dien-12-yn-7-ol?
(4E,8E)-8-methyl-1-[2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,3-dioxolan-2-yl]tetradeca-4,8-dien-12-yn-7-ol has a molecular weight of 406.56 g/mol, XLogP of 4.50, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8E)-8-methyl-1-[2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,3-dioxolan-2-yl]tetradeca-4,8-dien-12-yn-7-ol is sourced from PubChem (CID 67122227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).