dipropyl heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene-1,9-dicarboxylate

C36H32O4 — CID 139195886

IUPACdipropyl heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene-1,9-dicarboxylate
SMILESCCCOC(=O)C12c3ccccc3C(c3ccccc31)C1(C(=O)OCCC)c3ccccc3C2c2ccccc21
InChIInChI=1S/C36H32O4/c1-3-21-39-33(37)35-27-17-9-5-13-23(27)32(24-14-6-10-18-28(24)35)36(34(38)40-22-4-2)29-19-11-7-15-25(29)31(35)26-16-8-12-20-30(26)36/h5-20,31-32H,3-4,21-22H2,1-2H3
InChIKeyWQDBAVARCSRGCQ-UHFFFAOYSA-N
MW528.65 g/mol
LogP6.77
Rot. Bonds6

About dipropyl heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene-1,9-dicarboxylate

dipropyl heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene-1,9-dicarboxylate (PubChem CID 139195886) has the molecular formula C36H32O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is dipropyl heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene-1,9-dicarboxylate.

Molecular Properties

Compound Namedipropyl heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene-1,9-dicarboxylate
PubChem CID139195886
Molecular FormulaC36H32O4
Molecular Weight528.65 g/mol
Exact Mass528.23
IUPAC Namedipropyl heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene-1,9-dicarboxylate
SMILESCCCOC(=O)C12c3ccccc3C(c3ccccc31)C1(C(=O)OCCC)c3ccccc3C2c2ccccc21
InChIInChI=1S/C36H32O4/c1-3-21-39-33(37)35-27-17-9-5-13-23(27)32(24-14-6-10-18-28(24)35)36(34(38)40-22-4-2)29-19-11-7-15-25(29)31(35)26-16-8-12-20-30(26)36/h5-20,31-32H,3-4,21-22H2,1-2H3
InChIKeyWQDBAVARCSRGCQ-UHFFFAOYSA-N
XLogP6.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze dipropyl heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene-1,9-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(9-acetyl-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl)ethanone
CID 15351273
dipropyl (2S)-2-phenylcyclopropane-1,1-dicarboxylate
CID 169410245
dipentyl fluorene-9,9-dicarboxylate
CID 126715860
butyl 9-hydroxyfluorene-9-carboxylate;silver
CID 122424754
butyl 1-phenylcyclobutane-1-carboxylate
CID 112724955
9H-fluoren-9-yl propyl carbonate
CID 175604366
dipropyl 2,3-dihydro-1H-indole-2,3-dicarboxylate
CID 19980678
16-propoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 2828002
dibutyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 3106700
(2-ethoxycarbonyloxyphenyl) propyl carbonate
CID 171768245
2-O-nonyl 1-O-propyl benzene-1,2-dicarboxylate
CID 525243
ethane;propyl 2-bromobenzoate
CID 90697369

Frequently Asked Questions

What is the IUPAC name of dipropyl heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene-1,9-dicarboxylate?
The IUPAC name of dipropyl heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene-1,9-dicarboxylate (CID 139195886) is dipropyl heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene-1,9-dicarboxylate.
What is the SMILES notation for dipropyl heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene-1,9-dicarboxylate?
The canonical SMILES for dipropyl heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene-1,9-dicarboxylate is CCCOC(=O)C12c3ccccc3C(c3ccccc31)C1(C(=O)OCCC)c3ccccc3C2c2ccccc21.
What is the InChIKey of dipropyl heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene-1,9-dicarboxylate?
The InChIKey is WQDBAVARCSRGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32O4/c1-3-21-39-33(37)35-27-17-9-5-13-23(27)32(24-14-6-10-18-28(24)35)36(34(38)40-22-4-2)29-19-11-7-15-25(29)31(35)26-16-8-12-20-30(26)36/h5-20,31-32H,3-4,21-22H2,1-2H3.
What are the key properties of dipropyl heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene-1,9-dicarboxylate?
dipropyl heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene-1,9-dicarboxylate has a molecular weight of 528.65 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene-1,9-dicarboxylate is sourced from PubChem (CID 139195886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).