cyclohexa-2,5-diene-1,4-dione;dipropyl carbonate

C13H18O5 — CID 174383205

IUPACcyclohexa-2,5-diene-1,4-dione;dipropyl carbonate
SMILESCCCOC(=O)OCCC.O=C1C=CC(=O)C=C1
InChIInChI=1S/C7H14O3.C6H4O2/c1-3-5-9-7(8)10-6-4-2;7-5-1-2-6(8)4-3-5/h3-6H2,1-2H3;1-4H
InChIKeyBCIOMXMCGYRSIE-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.21
Rot. Bonds4

About cyclohexa-2,5-diene-1,4-dione;dipropyl carbonate

cyclohexa-2,5-diene-1,4-dione;dipropyl carbonate (PubChem CID 174383205) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is cyclohexa-2,5-diene-1,4-dione;dipropyl carbonate.

Molecular Properties

Compound Namecyclohexa-2,5-diene-1,4-dione;dipropyl carbonate
PubChem CID174383205
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namecyclohexa-2,5-diene-1,4-dione;dipropyl carbonate
SMILESCCCOC(=O)OCCC.O=C1C=CC(=O)C=C1
InChIInChI=1S/C7H14O3.C6H4O2/c1-3-5-9-7(8)10-6-4-2;7-5-1-2-6(8)4-3-5/h3-6H2,1-2H3;1-4H
InChIKeyBCIOMXMCGYRSIE-UHFFFAOYSA-N
XLogP2.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

chloromethyl propyl carbonate
CID 22595330
dipropyl cyclohepta-1,3,6-triene-1,2-dicarboxylate
CID 66809374
tetrapropyl naphthalene-1,4,5,8-tetracarboxylate
CID 21270260
dipropyl carbonate;dodecan-1-ol
CID 174718706
propyl 2-propylsulfonylethyl carbonate
CID 22979584
2-carboxyoxyethyl hydrogen carbonate;dimethyl carbonate;dipropyl carbonate
CID 87109601
bis(3-propoxypropyl) carbonate
CID 90300554
1-methoxypropane;methyl propyl carbonate
CID 159112216
(2-ethoxycarbonyloxyphenyl) propyl carbonate
CID 171768245
(3-hydroxy-2,2-dimethylpropyl) propyl carbonate
CID 18991113
dipropyl 2-[4-(1,3-dioxo-1,3-dipropoxypropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate
CID 101063941
2-ethoxycarbonyloxyethyl ethyl carbonate;1,4-xylene
CID 20503523

Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,5-diene-1,4-dione;dipropyl carbonate?
The IUPAC name of cyclohexa-2,5-diene-1,4-dione;dipropyl carbonate (CID 174383205) is cyclohexa-2,5-diene-1,4-dione;dipropyl carbonate.
What is the SMILES notation for cyclohexa-2,5-diene-1,4-dione;dipropyl carbonate?
The canonical SMILES for cyclohexa-2,5-diene-1,4-dione;dipropyl carbonate is CCCOC(=O)OCCC.O=C1C=CC(=O)C=C1.
What is the InChIKey of cyclohexa-2,5-diene-1,4-dione;dipropyl carbonate?
The InChIKey is BCIOMXMCGYRSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3.C6H4O2/c1-3-5-9-7(8)10-6-4-2;7-5-1-2-6(8)4-3-5/h3-6H2,1-2H3;1-4H.
What are the key properties of cyclohexa-2,5-diene-1,4-dione;dipropyl carbonate?
cyclohexa-2,5-diene-1,4-dione;dipropyl carbonate has a molecular weight of 254.28 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,5-diene-1,4-dione;dipropyl carbonate is sourced from PubChem (CID 174383205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).