[3-methyl-1-(3-methyl-2-phenoxycarbonyloxybut-3-enoxy)but-3-en-2-yl] phenyl carbonate

C24H26O7 — CID 67793821

IUPAC[3-methyl-1-(3-methyl-2-phenoxycarbonyloxybut-3-enoxy)but-3-en-2-yl] phenyl carbonate
SMILESC=C(C)C(COCC(OC(=O)Oc1ccccc1)C(=C)C)OC(=O)Oc1ccccc1
InChIInChI=1S/C24H26O7/c1-17(2)21(30-23(25)28-19-11-7-5-8-12-19)15-27-16-22(18(3)4)31-24(26)29-20-13-9-6-10-14-20/h5-14,21-22H,1,3,15-16H2,2,4H3
InChIKeyHFZHKPZSUUZLKM-UHFFFAOYSA-N
MW426.47 g/mol
LogP5.32
Rot. Bonds10

About [3-methyl-1-(3-methyl-2-phenoxycarbonyloxybut-3-enoxy)but-3-en-2-yl] phenyl carbonate

[3-methyl-1-(3-methyl-2-phenoxycarbonyloxybut-3-enoxy)but-3-en-2-yl] phenyl carbonate (PubChem CID 67793821) has the molecular formula C24H26O7 and a molecular weight of 426.47 g/mol. Its IUPAC name is [3-methyl-1-(3-methyl-2-phenoxycarbonyloxybut-3-enoxy)but-3-en-2-yl] phenyl carbonate.

Molecular Properties

Compound Name[3-methyl-1-(3-methyl-2-phenoxycarbonyloxybut-3-enoxy)but-3-en-2-yl] phenyl carbonate
PubChem CID67793821
Molecular FormulaC24H26O7
Molecular Weight426.47 g/mol
Exact Mass426.17
IUPAC Name[3-methyl-1-(3-methyl-2-phenoxycarbonyloxybut-3-enoxy)but-3-en-2-yl] phenyl carbonate
SMILESC=C(C)C(COCC(OC(=O)Oc1ccccc1)C(=C)C)OC(=O)Oc1ccccc1
InChIInChI=1S/C24H26O7/c1-17(2)21(30-23(25)28-19-11-7-5-8-12-19)15-27-16-22(18(3)4)31-24(26)29-20-13-9-6-10-14-20/h5-14,21-22H,1,3,15-16H2,2,4H3
InChIKeyHFZHKPZSUUZLKM-UHFFFAOYSA-N
XLogP5.32
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

diphenyl carbonate;ethoxyethane
CID 67230205
phenyl (4-prop-1-en-2-ylphenyl) carbonate
CID 154230592
dimethyl carbonate;methyl phenyl carbonate
CID 70311897
diphenyl carbonate;phenyl acetate
CID 90936233
ethane;methyl phenyl carbonate
CID 91113838
hept-6-en-2-yl phenyl carbonate
CID 139630372
[2-(2-ethoxyethoxy)-1-phenylethyl] phenyl carbonate
CID 118088751
3-methylbut-3-en-2-yloxybenzene
CID 564925
phenyl 1,2,2-trichloroethyl carbonate
CID 175415012
(4-phenylphenyl) prop-1-en-2-yl carbonate
CID 167089525
diphenyl carbonate;ethane;molecular iodine
CID 159087497
phenyl 1,2,2,2-tetrachloroethyl carbonate
CID 67688124

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-(3-methyl-2-phenoxycarbonyloxybut-3-enoxy)but-3-en-2-yl] phenyl carbonate?
The IUPAC name of [3-methyl-1-(3-methyl-2-phenoxycarbonyloxybut-3-enoxy)but-3-en-2-yl] phenyl carbonate (CID 67793821) is [3-methyl-1-(3-methyl-2-phenoxycarbonyloxybut-3-enoxy)but-3-en-2-yl] phenyl carbonate.
What is the SMILES notation for [3-methyl-1-(3-methyl-2-phenoxycarbonyloxybut-3-enoxy)but-3-en-2-yl] phenyl carbonate?
The canonical SMILES for [3-methyl-1-(3-methyl-2-phenoxycarbonyloxybut-3-enoxy)but-3-en-2-yl] phenyl carbonate is C=C(C)C(COCC(OC(=O)Oc1ccccc1)C(=C)C)OC(=O)Oc1ccccc1.
What is the InChIKey of [3-methyl-1-(3-methyl-2-phenoxycarbonyloxybut-3-enoxy)but-3-en-2-yl] phenyl carbonate?
The InChIKey is HFZHKPZSUUZLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O7/c1-17(2)21(30-23(25)28-19-11-7-5-8-12-19)15-27-16-22(18(3)4)31-24(26)29-20-13-9-6-10-14-20/h5-14,21-22H,1,3,15-16H2,2,4H3.
What are the key properties of [3-methyl-1-(3-methyl-2-phenoxycarbonyloxybut-3-enoxy)but-3-en-2-yl] phenyl carbonate?
[3-methyl-1-(3-methyl-2-phenoxycarbonyloxybut-3-enoxy)but-3-en-2-yl] phenyl carbonate has a molecular weight of 426.47 g/mol, XLogP of 5.32, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-(3-methyl-2-phenoxycarbonyloxybut-3-enoxy)but-3-en-2-yl] phenyl carbonate is sourced from PubChem (CID 67793821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).