10-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl methanesulfonate

C20H32O5S — CID 58521468

IUPAC10-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl methanesulfonate
SMILESCC1=C(C)C(=O)C(CCCCCCCCCCOS(C)(=O)=O)=C(C)C1=O
InChIInChI=1S/C20H32O5S/c1-15-16(2)20(22)18(17(3)19(15)21)13-11-9-7-5-6-8-10-12-14-25-26(4,23)24/h5-14H2,1-4H3
InChIKeyYMDCXCMCPVIHBA-UHFFFAOYSA-N
MW384.54 g/mol
LogP4.28
Rot. Bonds12

About 10-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl methanesulfonate

10-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl methanesulfonate (PubChem CID 58521468) has the molecular formula C20H32O5S and a molecular weight of 384.54 g/mol. Its IUPAC name is 10-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl methanesulfonate.

Molecular Properties

Compound Name10-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl methanesulfonate
PubChem CID58521468
Molecular FormulaC20H32O5S
Molecular Weight384.54 g/mol
Exact Mass384.20
IUPAC Name10-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl methanesulfonate
SMILESCC1=C(C)C(=O)C(CCCCCCCCCCOS(C)(=O)=O)=C(C)C1=O
InChIInChI=1S/C20H32O5S/c1-15-16(2)20(22)18(17(3)19(15)21)13-11-9-7-5-6-8-10-12-14-25-26(4,23)24/h5-14H2,1-4H3
InChIKeyYMDCXCMCPVIHBA-UHFFFAOYSA-N
XLogP4.28
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.54
LogP ≤ 54.28
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl methanesulfonate?
The IUPAC name of 10-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl methanesulfonate (CID 58521468) is 10-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl methanesulfonate.
What is the SMILES notation for 10-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl methanesulfonate?
The canonical SMILES for 10-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl methanesulfonate is CC1=C(C)C(=O)C(CCCCCCCCCCOS(C)(=O)=O)=C(C)C1=O.
What is the InChIKey of 10-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl methanesulfonate?
The InChIKey is YMDCXCMCPVIHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O5S/c1-15-16(2)20(22)18(17(3)19(15)21)13-11-9-7-5-6-8-10-12-14-25-26(4,23)24/h5-14H2,1-4H3.
What are the key properties of 10-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl methanesulfonate?
10-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl methanesulfonate has a molecular weight of 384.54 g/mol, XLogP of 4.28, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl methanesulfonate is sourced from PubChem (CID 58521468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).