[3-acetyloxy-1-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methoxy]-1-oxopropan-2-yl] hexadecanoate

C31H48O10 — CID 59271029

IUPAC[3-acetyloxy-1-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methoxy]-1-oxopropan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(COC(C)=O)C(=O)OCC1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C31H48O10/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(33)41-25(21-39-23(3)32)31(36)40-20-24-22(2)27(34)29(37-4)30(38-5)28(24)35/h25H,6-21H2,1-5H3
InChIKeyLOTCOWCTUWRAJX-UHFFFAOYSA-N
MW580.72 g/mol
LogP5.46
Rot. Bonds22

About [3-acetyloxy-1-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methoxy]-1-oxopropan-2-yl] hexadecanoate

[3-acetyloxy-1-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methoxy]-1-oxopropan-2-yl] hexadecanoate (PubChem CID 59271029) has the molecular formula C31H48O10 and a molecular weight of 580.72 g/mol. Its IUPAC name is [3-acetyloxy-1-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methoxy]-1-oxopropan-2-yl] hexadecanoate.

Molecular Properties

Compound Name[3-acetyloxy-1-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methoxy]-1-oxopropan-2-yl] hexadecanoate
PubChem CID59271029
Molecular FormulaC31H48O10
Molecular Weight580.72 g/mol
Exact Mass580.32
IUPAC Name[3-acetyloxy-1-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methoxy]-1-oxopropan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(COC(C)=O)C(=O)OCC1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C31H48O10/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(33)41-25(21-39-23(3)32)31(36)40-20-24-22(2)27(34)29(37-4)30(38-5)28(24)35/h25H,6-21H2,1-5H3
InChIKeyLOTCOWCTUWRAJX-UHFFFAOYSA-N
XLogP5.46
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.72
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-1-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methoxy]-1-oxopropan-2-yl] hexadecanoate?
The IUPAC name of [3-acetyloxy-1-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methoxy]-1-oxopropan-2-yl] hexadecanoate (CID 59271029) is [3-acetyloxy-1-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methoxy]-1-oxopropan-2-yl] hexadecanoate.
What is the SMILES notation for [3-acetyloxy-1-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methoxy]-1-oxopropan-2-yl] hexadecanoate?
The canonical SMILES for [3-acetyloxy-1-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methoxy]-1-oxopropan-2-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC(COC(C)=O)C(=O)OCC1=C(C)C(=O)C(OC)=C(OC)C1=O.
What is the InChIKey of [3-acetyloxy-1-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methoxy]-1-oxopropan-2-yl] hexadecanoate?
The InChIKey is LOTCOWCTUWRAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O10/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(33)41-25(21-39-23(3)32)31(36)40-20-24-22(2)27(34)29(37-4)30(38-5)28(24)35/h25H,6-21H2,1-5H3.
What are the key properties of [3-acetyloxy-1-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methoxy]-1-oxopropan-2-yl] hexadecanoate?
[3-acetyloxy-1-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methoxy]-1-oxopropan-2-yl] hexadecanoate has a molecular weight of 580.72 g/mol, XLogP of 5.46, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-1-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methoxy]-1-oxopropan-2-yl] hexadecanoate is sourced from PubChem (CID 59271029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).