methane;4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-4,6,8,12,14,16,20,22,24,26-decaenyl]-1,3-dioxolan-2-one

C36H50O6 — CID 162270542

IUPACmethane;4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-4,6,8,12,14,16,20,22,24,26-decaenyl]-1,3-dioxolan-2-one
SMILESC.C.O=C1OCC(CC=CC=CC=CC=CCCC=CC=CC=CCCC=CC=CC=CCCCC2COC(=O)O2)O1
InChIInChI=1S/C34H42O6.2CH4/c35-33-37-29-31(39-33)27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-32-30-38-34(36)40-32;;/h1-6,11-23,25,31-32H,7-10,24,26-30H2;2*1H4
InChIKeyQRDUCKYEEPGZBK-UHFFFAOYSA-N
MW578.79 g/mol
LogP10.01
Rot. Bonds19

About methane;4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-4,6,8,12,14,16,20,22,24,26-decaenyl]-1,3-dioxolan-2-one

methane;4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-4,6,8,12,14,16,20,22,24,26-decaenyl]-1,3-dioxolan-2-one (PubChem CID 162270542) has the molecular formula C36H50O6 and a molecular weight of 578.79 g/mol. Its IUPAC name is methane;4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-4,6,8,12,14,16,20,22,24,26-decaenyl]-1,3-dioxolan-2-one.

Molecular Properties

Compound Namemethane;4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-4,6,8,12,14,16,20,22,24,26-decaenyl]-1,3-dioxolan-2-one
PubChem CID162270542
Molecular FormulaC36H50O6
Molecular Weight578.79 g/mol
Exact Mass578.36
IUPAC Namemethane;4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-4,6,8,12,14,16,20,22,24,26-decaenyl]-1,3-dioxolan-2-one
SMILESC.C.O=C1OCC(CC=CC=CC=CC=CCCC=CC=CC=CCCC=CC=CC=CCCCC2COC(=O)O2)O1
InChIInChI=1S/C34H42O6.2CH4/c35-33-37-29-31(39-33)27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-32-30-38-34(36)40-32;;/h1-6,11-23,25,31-32H,7-10,24,26-30H2;2*1H4
InChIKeyQRDUCKYEEPGZBK-UHFFFAOYSA-N
XLogP10.01
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.79
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methane;4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-4,6,8,12,14,16,20,22,24,26-decaenyl]-1,3-dioxolan-2-one?
The IUPAC name of methane;4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-4,6,8,12,14,16,20,22,24,26-decaenyl]-1,3-dioxolan-2-one (CID 162270542) is methane;4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-4,6,8,12,14,16,20,22,24,26-decaenyl]-1,3-dioxolan-2-one.
What is the SMILES notation for methane;4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-4,6,8,12,14,16,20,22,24,26-decaenyl]-1,3-dioxolan-2-one?
The canonical SMILES for methane;4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-4,6,8,12,14,16,20,22,24,26-decaenyl]-1,3-dioxolan-2-one is C.C.O=C1OCC(CC=CC=CC=CC=CCCC=CC=CC=CCCC=CC=CC=CCCCC2COC(=O)O2)O1.
What is the InChIKey of methane;4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-4,6,8,12,14,16,20,22,24,26-decaenyl]-1,3-dioxolan-2-one?
The InChIKey is QRDUCKYEEPGZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42O6.2CH4/c35-33-37-29-31(39-33)27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-32-30-38-34(36)40-32;;/h1-6,11-23,25,31-32H,7-10,24,26-30H2;2*1H4.
What are the key properties of methane;4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-4,6,8,12,14,16,20,22,24,26-decaenyl]-1,3-dioxolan-2-one?
methane;4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-4,6,8,12,14,16,20,22,24,26-decaenyl]-1,3-dioxolan-2-one has a molecular weight of 578.79 g/mol, XLogP of 10.01, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-[28-(2-oxo-1,3-dioxolan-4-yl)octacosa-4,6,8,12,14,16,20,22,24,26-decaenyl]-1,3-dioxolan-2-one is sourced from PubChem (CID 162270542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).