[(2S)-1-(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl] acetate

C24H38O5 — CID 154496180

IUPAC[(2S)-1-(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl] acetate
SMILESCCCCCCCCCCCCC[C@@H](CC1=CC(=O)C=C(OC)C1=O)OC(C)=O
InChIInChI=1S/C24H38O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29-19(2)25)17-20-16-21(26)18-23(28-3)24(20)27/h16,18,22H,4-15,17H2,1-3H3/t22-/m0/s1
InChIKeyCVZNKLNAHBTINT-QFIPXVFZSA-N
MW406.56 g/mol
LogP5.62
Rot. Bonds16

About [(2S)-1-(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl] acetate

[(2S)-1-(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl] acetate (PubChem CID 154496180) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is [(2S)-1-(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl] acetate
PubChem CID154496180
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name[(2S)-1-(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl] acetate
SMILESCCCCCCCCCCCCC[C@@H](CC1=CC(=O)C=C(OC)C1=O)OC(C)=O
InChIInChI=1S/C24H38O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29-19(2)25)17-20-16-21(26)18-23(28-3)24(20)27/h16,18,22H,4-15,17H2,1-3H3/t22-/m0/s1
InChIKeyCVZNKLNAHBTINT-QFIPXVFZSA-N
XLogP5.62
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.56
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-nonan-3-yl] acetate
CID 76967958
16-hydroxyhexadecan-8-yl acetate
CID 175427631
[(4R)-1-iodopentadecan-4-yl] acetate
CID 10386040
acetic acid;1-(2,5-dihydroxy-3-methoxyphenyl)pentadecan-2-yl acetate
CID 71369465
[3-acetyloxy-5-[(2R,8R)-2,8-diacetyloxytridecyl]phenyl] acetate
CID 162845507
[(2R,8S)-8-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl] acetate
CID 163094478
2-methoxy-6-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione
CID 11100077
(3R)-3-acetyloxynonanoic acid
CID 54016264
disodium;1-(2-acetyloxydodecoxy)dodecan-2-yl acetate;hydride
CID 173093071
potassium;2-acetyloxyhexacosane-1-sulfonic acid;hydride
CID 173428407
[3-(2-acetyloxy-8-oxotridecyl)-5-methoxyphenyl] acetate
CID 71347989
[(3S)-1-oxotetradecan-3-yl] acetate
CID 118532907

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl] acetate?
The IUPAC name of [(2S)-1-(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl] acetate (CID 154496180) is [(2S)-1-(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl] acetate?
The canonical SMILES for [(2S)-1-(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl] acetate is CCCCCCCCCCCCC[C@@H](CC1=CC(=O)C=C(OC)C1=O)OC(C)=O.
What is the InChIKey of [(2S)-1-(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl] acetate?
The InChIKey is CVZNKLNAHBTINT-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H38O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29-19(2)25)17-20-16-21(26)18-23(28-3)24(20)27/h16,18,22H,4-15,17H2,1-3H3/t22-/m0/s1.
What are the key properties of [(2S)-1-(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl] acetate?
[(2S)-1-(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl] acetate has a molecular weight of 406.56 g/mol, XLogP of 5.62, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl] acetate is sourced from PubChem (CID 154496180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).