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

C37H68O5 — CID 157420161

IUPACmethane;4-[(2E,26E)-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,26-dienyl]-1,3-dioxolan-2-one
SMILESC.C.C=C1OCC(C/C=C/CCCCCCCCCCCCCCCCCCCCCC/C=C/CC2COC(=O)O2)O1
InChIInChI=1S/C35H60O5.2CH4/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;2*1H4/b26-24+,27-25+;;
InChIKeyBPHSXWRSKLRKTN-SRJQXOPESA-N
MW592.95 g/mol
LogP12.16
Rot. Bonds27

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

methane;4-[(2E,26E)-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,26-dienyl]-1,3-dioxolan-2-one (PubChem CID 157420161) has the molecular formula C37H68O5 and a molecular weight of 592.95 g/mol. Its IUPAC name is methane;4-[(2E,26E)-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,26-dienyl]-1,3-dioxolan-2-one.

Molecular Properties

Compound Namemethane;4-[(2E,26E)-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,26-dienyl]-1,3-dioxolan-2-one
PubChem CID157420161
Molecular FormulaC37H68O5
Molecular Weight592.95 g/mol
Exact Mass592.51
IUPAC Namemethane;4-[(2E,26E)-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,26-dienyl]-1,3-dioxolan-2-one
SMILESC.C.C=C1OCC(C/C=C/CCCCCCCCCCCCCCCCCCCCCC/C=C/CC2COC(=O)O2)O1
InChIInChI=1S/C35H60O5.2CH4/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;2*1H4/b26-24+,27-25+;;
InChIKeyBPHSXWRSKLRKTN-SRJQXOPESA-N
XLogP12.16
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.95
LogP ≤ 512.16
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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Frequently Asked Questions

What is the IUPAC name of methane;4-[(2E,26E)-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,26-dienyl]-1,3-dioxolan-2-one?
The IUPAC name of methane;4-[(2E,26E)-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,26-dienyl]-1,3-dioxolan-2-one (CID 157420161) is methane;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 methane;4-[(2E,26E)-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,26-dienyl]-1,3-dioxolan-2-one?
The canonical SMILES for methane;4-[(2E,26E)-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,26-dienyl]-1,3-dioxolan-2-one is C.C.C=C1OCC(C/C=C/CCCCCCCCCCCCCCCCCCCCCC/C=C/CC2COC(=O)O2)O1.
What is the InChIKey of methane;4-[(2E,26E)-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,26-dienyl]-1,3-dioxolan-2-one?
The InChIKey is BPHSXWRSKLRKTN-SRJQXOPESA-N. The full InChI is InChI=1S/C35H60O5.2CH4/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;2*1H4/b26-24+,27-25+;;.
What are the key properties of methane;4-[(2E,26E)-28-(2-methylidene-1,3-dioxolan-4-yl)octacosa-2,26-dienyl]-1,3-dioxolan-2-one?
methane;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 592.95 g/mol, XLogP of 12.16, 27 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;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 157420161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).