4-hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaenyl-1,3-dioxolan-2-one;4-hexacosyl-1,3-dioxolan-2-one

C58H86O6 — CID 162277518

IUPAC4-hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaenyl-1,3-dioxolan-2-one;4-hexacosyl-1,3-dioxolan-2-one
SMILESC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC1COC(=O)O1.CCCCCCCCCCCCCCCCCCCCCCCCCCC1COC(=O)O1
InChIInChI=1S/C29H56O3.C29H30O3/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-27-31-29(30)32-28/h28H,2-27H2,1H3;2-26,28H,1,27H2
InChIKeyGIFIJFUMKRQINV-UHFFFAOYSA-N
MW879.32 g/mol
LogP17.68
Rot. Bonds38

About 4-hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaenyl-1,3-dioxolan-2-one;4-hexacosyl-1,3-dioxolan-2-one

4-hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaenyl-1,3-dioxolan-2-one;4-hexacosyl-1,3-dioxolan-2-one (PubChem CID 162277518) has the molecular formula C58H86O6 and a molecular weight of 879.32 g/mol. Its IUPAC name is 4-hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaenyl-1,3-dioxolan-2-one;4-hexacosyl-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaenyl-1,3-dioxolan-2-one;4-hexacosyl-1,3-dioxolan-2-one
PubChem CID162277518
Molecular FormulaC58H86O6
Molecular Weight879.32 g/mol
Exact Mass878.64
IUPAC Name4-hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaenyl-1,3-dioxolan-2-one;4-hexacosyl-1,3-dioxolan-2-one
SMILESC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC1COC(=O)O1.CCCCCCCCCCCCCCCCCCCCCCCCCCC1COC(=O)O1
InChIInChI=1S/C29H56O3.C29H30O3/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-27-31-29(30)32-28/h28H,2-27H2,1H3;2-26,28H,1,27H2
InChIKeyGIFIJFUMKRQINV-UHFFFAOYSA-N
XLogP17.68
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.32
LogP ≤ 517.68
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'}

Analyze 4-hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaenyl-1,3-dioxolan-2-one;4-hexacosyl-1,3-dioxolan-2-one with MolForge

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Related Compounds

(4S)-4-octyl-1,3-dioxolan-2-one
CID 129382353
4-octadecyl-1,3-dioxolan-2-one
CID 139653097
(4R)-4-hexyl-1,3-dioxolan-2-one
CID 15403459
4-butyl-1,3-dioxolan-2-one
CID 162009451
(4R)-4-[(E)-hept-1-enyl]-1,3-dioxolan-2-one
CID 11389786
4-but-1-enyl-1,3-dioxolan-2-one
CID 54143816
(2E)-2-ethylidene-4-hexyl-1,3-dioxolane
CID 70507819
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-dodecyloxetan-2-one
CID 90110174
4-hexyl-6-methylidene-1,3-dioxan-2-one
CID 89424996
4-[5-[4-(4-pentylcyclohexyl)phenoxy]pentyl]-1,3-dioxolan-2-one
CID 102110649

Frequently Asked Questions

What is the IUPAC name of 4-hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaenyl-1,3-dioxolan-2-one;4-hexacosyl-1,3-dioxolan-2-one?
The IUPAC name of 4-hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaenyl-1,3-dioxolan-2-one;4-hexacosyl-1,3-dioxolan-2-one (CID 162277518) is 4-hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaenyl-1,3-dioxolan-2-one;4-hexacosyl-1,3-dioxolan-2-one.
What is the SMILES notation for 4-hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaenyl-1,3-dioxolan-2-one;4-hexacosyl-1,3-dioxolan-2-one?
The canonical SMILES for 4-hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaenyl-1,3-dioxolan-2-one;4-hexacosyl-1,3-dioxolan-2-one is C=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC1COC(=O)O1.CCCCCCCCCCCCCCCCCCCCCCCCCCC1COC(=O)O1.
What is the InChIKey of 4-hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaenyl-1,3-dioxolan-2-one;4-hexacosyl-1,3-dioxolan-2-one?
The InChIKey is GIFIJFUMKRQINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O3.C29H30O3/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-27-31-29(30)32-28/h28H,2-27H2,1H3;2-26,28H,1,27H2.
What are the key properties of 4-hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaenyl-1,3-dioxolan-2-one;4-hexacosyl-1,3-dioxolan-2-one?
4-hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaenyl-1,3-dioxolan-2-one;4-hexacosyl-1,3-dioxolan-2-one has a molecular weight of 879.32 g/mol, XLogP of 17.68, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaenyl-1,3-dioxolan-2-one;4-hexacosyl-1,3-dioxolan-2-one is sourced from PubChem (CID 162277518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).