bis[3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl] 2-ethyl-3-propylcyclopropane-1,1-dicarboxylate;ethane

C40H58O10 — CID 144696874

IUPACbis[3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl] 2-ethyl-3-propylcyclopropane-1,1-dicarboxylate;ethane
SMILESCC.CCCC1C(CC)C1(C(=O)OCCCc1ccc(OC(=O)OC(C)(C)C)cc1)C(=O)OCCCc1ccc(OC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C38H52O10.C2H6/c1-9-13-31-30(10-2)38(31,32(39)43-24-11-14-26-16-20-28(21-17-26)45-34(41)47-36(3,4)5)33(40)44-25-12-15-27-18-22-29(23-19-27)46-35(42)48-37(6,7)8;1-2/h16-23,30-31H,9-15,24-25H2,1-8H3;1-2H3
InChIKeySOPRDBZEKMINAY-UHFFFAOYSA-N
MW698.89 g/mol
LogP9.43
Rot. Bonds15

About bis[3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl] 2-ethyl-3-propylcyclopropane-1,1-dicarboxylate;ethane

bis[3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl] 2-ethyl-3-propylcyclopropane-1,1-dicarboxylate;ethane (PubChem CID 144696874) has the molecular formula C40H58O10 and a molecular weight of 698.89 g/mol. Its IUPAC name is bis[3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl] 2-ethyl-3-propylcyclopropane-1,1-dicarboxylate;ethane.

Molecular Properties

Compound Namebis[3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl] 2-ethyl-3-propylcyclopropane-1,1-dicarboxylate;ethane
PubChem CID144696874
Molecular FormulaC40H58O10
Molecular Weight698.89 g/mol
Exact Mass698.40
IUPAC Namebis[3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl] 2-ethyl-3-propylcyclopropane-1,1-dicarboxylate;ethane
SMILESCC.CCCC1C(CC)C1(C(=O)OCCCc1ccc(OC(=O)OC(C)(C)C)cc1)C(=O)OCCCc1ccc(OC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C38H52O10.C2H6/c1-9-13-31-30(10-2)38(31,32(39)43-24-11-14-26-16-20-28(21-17-26)45-34(41)47-36(3,4)5)33(40)44-25-12-15-27-18-22-29(23-19-27)46-35(42)48-37(6,7)8;1-2/h16-23,30-31H,9-15,24-25H2,1-8H3;1-2H3
InChIKeySOPRDBZEKMINAY-UHFFFAOYSA-N
XLogP9.43
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.89
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4-butylphenyl) carbonate
CID 22625486
tert-butyl [4-[3-[5-[3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propoxy]hexa-1,5-dien-2-yloxy]propyl]phenyl] carbonate
CID 123447556
butyl (4-decylphenyl) carbonate
CID 118690266
(4-decylphenyl) heptyl carbonate
CID 118690290
[4-(3-amino-3-oxopropyl)phenyl] tert-butyl carbonate
CID 142840063
tert-butyl 3-phenylpropyl carbonate
CID 24789021
(4-butylphenyl) 4-phenylbutyl carbonate
CID 118690278
ethyl (4-pentylphenyl) carbonate
CID 118690159
(4-pentylphenyl) 5-phenylpentyl carbonate
CID 118690324
tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
(4-nonylphenyl) 4-octoxycarbonyloxybenzoate
CID 14298165
bis[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl] 3,7-diazatricyclo[5.5.0.01,3]dodecane-2,2-dicarboxylate
CID 122234965

Frequently Asked Questions

What is the IUPAC name of bis[3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl] 2-ethyl-3-propylcyclopropane-1,1-dicarboxylate;ethane?
The IUPAC name of bis[3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl] 2-ethyl-3-propylcyclopropane-1,1-dicarboxylate;ethane (CID 144696874) is bis[3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl] 2-ethyl-3-propylcyclopropane-1,1-dicarboxylate;ethane.
What is the SMILES notation for bis[3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl] 2-ethyl-3-propylcyclopropane-1,1-dicarboxylate;ethane?
The canonical SMILES for bis[3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl] 2-ethyl-3-propylcyclopropane-1,1-dicarboxylate;ethane is CC.CCCC1C(CC)C1(C(=O)OCCCc1ccc(OC(=O)OC(C)(C)C)cc1)C(=O)OCCCc1ccc(OC(=O)OC(C)(C)C)cc1.
What is the InChIKey of bis[3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl] 2-ethyl-3-propylcyclopropane-1,1-dicarboxylate;ethane?
The InChIKey is SOPRDBZEKMINAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52O10.C2H6/c1-9-13-31-30(10-2)38(31,32(39)43-24-11-14-26-16-20-28(21-17-26)45-34(41)47-36(3,4)5)33(40)44-25-12-15-27-18-22-29(23-19-27)46-35(42)48-37(6,7)8;1-2/h16-23,30-31H,9-15,24-25H2,1-8H3;1-2H3.
What are the key properties of bis[3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl] 2-ethyl-3-propylcyclopropane-1,1-dicarboxylate;ethane?
bis[3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl] 2-ethyl-3-propylcyclopropane-1,1-dicarboxylate;ethane has a molecular weight of 698.89 g/mol, XLogP of 9.43, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl] 2-ethyl-3-propylcyclopropane-1,1-dicarboxylate;ethane is sourced from PubChem (CID 144696874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).