4-[(2E,26E)-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,26-dienyl]-1,3-dioxolan-2-one

C35H60O5 — CID 157420162

IUPAC4-[(2E,26E)-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,26-dienyl]-1,3-dioxolan-2-one
SMILESC=C1OCC(C/C=C/CCCCCCCCCCCCCCCCCCCCCC/C=C/CC2COC(=O)O2)O1
InChIInChI=1S/C35H60O5/c1-32-37-30-33(39-32)28-26-24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-31-38-35(36)40-34/h24-27,33-34H,1-23,28-31H2/b26-24+,27-25+
InChIKeyZNGPRYJJQMIOHK-OWUYFMIJSA-N
MW560.86 g/mol
LogP10.88
Rot. Bonds27

About 4-[(2E,26E)-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,26-dienyl]-1,3-dioxolan-2-one

4-[(2E,26E)-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,26-dienyl]-1,3-dioxolan-2-one (PubChem CID 157420162) has the molecular formula C35H60O5 and a molecular weight of 560.86 g/mol. Its IUPAC name is 4-[(2E,26E)-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,26-dienyl]-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-[(2E,26E)-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,26-dienyl]-1,3-dioxolan-2-one
PubChem CID157420162
Molecular FormulaC35H60O5
Molecular Weight560.86 g/mol
Exact Mass560.44
IUPAC Name4-[(2E,26E)-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,26-dienyl]-1,3-dioxolan-2-one
SMILESC=C1OCC(C/C=C/CCCCCCCCCCCCCCCCCCCCCC/C=C/CC2COC(=O)O2)O1
InChIInChI=1S/C35H60O5/c1-32-37-30-33(39-32)28-26-24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-31-38-35(36)40-34/h24-27,33-34H,1-23,28-31H2/b26-24+,27-25+
InChIKeyZNGPRYJJQMIOHK-OWUYFMIJSA-N
XLogP10.88
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.86
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2E,10E,18E,26E)-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,10,18,26-tetraenyl]-1,3-dioxolan-2-one
CID 161112705
bis[(2-oxo-1,3-dioxolan-4-yl)methyl] (E)-icos-10-enedioate
CID 132917919
1-O-[(2-methylidene-1,3-dioxolan-4-yl)methyl] 3-O-[(2-oxo-1,3-dioxolan-4-yl)methyl] propanedioate
CID 158834493
4-deca-1,9-dienyl-1,3-dioxolan-2-one
CID 146800638
N,N-dimethylformamide;4-ethyl-1,3-dioxolan-2-one
CID 174867976
4-(aminomethyl)-1,3-dioxolan-2-one
CID 22011126
(4S)-4-(hydroxymethyl)-1,3-dioxolan-2-one
CID 10080384
(4R)-4-(hydroxymethyl)-1,3-dioxolan-2-one
CID 11819074
4-(bromomethyl)-1,3-dioxolan-2-one
CID 13226941
4-octadecyl-1,3-dioxolan-2-one
CID 139653097
(4R)-4-hexyl-1,3-dioxolan-2-one
CID 15403459
(4S)-4-octyl-1,3-dioxolan-2-one
CID 129382353

Frequently Asked Questions

What is the IUPAC name of 4-[(2E,26E)-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,26-dienyl]-1,3-dioxolan-2-one?
The IUPAC name of 4-[(2E,26E)-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,26-dienyl]-1,3-dioxolan-2-one (CID 157420162) is 4-[(2E,26E)-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,26-dienyl]-1,3-dioxolan-2-one.
What is the SMILES notation for 4-[(2E,26E)-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,26-dienyl]-1,3-dioxolan-2-one?
The canonical SMILES for 4-[(2E,26E)-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,26-dienyl]-1,3-dioxolan-2-one is C=C1OCC(C/C=C/CCCCCCCCCCCCCCCCCCCCCC/C=C/CC2COC(=O)O2)O1.
What is the InChIKey of 4-[(2E,26E)-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,26-dienyl]-1,3-dioxolan-2-one?
The InChIKey is ZNGPRYJJQMIOHK-OWUYFMIJSA-N. The full InChI is InChI=1S/C35H60O5/c1-32-37-30-33(39-32)28-26-24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-31-38-35(36)40-34/h24-27,33-34H,1-23,28-31H2/b26-24+,27-25+.
What are the key properties of 4-[(2E,26E)-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,26-dienyl]-1,3-dioxolan-2-one?
4-[(2E,26E)-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,26-dienyl]-1,3-dioxolan-2-one has a molecular weight of 560.86 g/mol, XLogP of 10.88, 27 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,26E)-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,26-dienyl]-1,3-dioxolan-2-one is sourced from PubChem (CID 157420162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).