dibutyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate

C26H30O4 — CID 3106700

IUPACdibutyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
SMILESCCCCOC(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)OCCCC
InChIInChI=1S/C26H30O4/c1-3-5-15-29-25(27)23-21-17-11-7-9-13-19(17)22(20-14-10-8-12-18(20)21)24(23)26(28)30-16-6-4-2/h7-14,21-24H,3-6,15-16H2,1-2H3
InChIKeyOXFFYCMTRGFSGY-UHFFFAOYSA-N
MW406.52 g/mol
LogP5.20
Rot. Bonds8

About dibutyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate

dibutyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate (PubChem CID 3106700) has the molecular formula C26H30O4 and a molecular weight of 406.52 g/mol. Its IUPAC name is dibutyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate.

Molecular Properties

Compound Namedibutyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
PubChem CID3106700
Molecular FormulaC26H30O4
Molecular Weight406.52 g/mol
Exact Mass406.21
IUPAC Namedibutyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
SMILESCCCCOC(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)OCCCC
InChIInChI=1S/C26H30O4/c1-3-5-15-29-25(27)23-21-17-11-7-9-13-19(17)22(20-14-10-8-12-18(20)21)24(23)26(28)30-16-6-4-2/h7-14,21-24H,3-6,15-16H2,1-2H3
InChIKeyOXFFYCMTRGFSGY-UHFFFAOYSA-N
XLogP5.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dibutyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate with MolForge

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Related Compounds

16-propoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 2828002
3-butoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 171979757
bis(2-methylpropyl) (15R,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 1098666
(15S,16S)-16-(3-methylbutoxycarbonyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 163163146
butyl 2,3-dihydro-1-benzofuran-3-carboxylate
CID 78960804
butyl 2-[2-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate
CID 135349562
trans-(2R,4R)-3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 7375089
butyl 9H-fluoren-9-ylmethyl carbonate
CID 114289496
butyl (2S,3R)-3-phenyloxirane-2-carboxylate
CID 10104867
dibutyl benzene-1,2-dicarboxylate
CID 69108201
2-O-benzyl 3-O-butyl (2S,3R)-oxirane-2,3-dicarboxylate
CID 11161750
pentyl 2,3-dihydro-1H-indole-3-carboxylate
CID 80566075

Frequently Asked Questions

What is the IUPAC name of dibutyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate?
The IUPAC name of dibutyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate (CID 3106700) is dibutyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate.
What is the SMILES notation for dibutyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate?
The canonical SMILES for dibutyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate is CCCCOC(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)OCCCC.
What is the InChIKey of dibutyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate?
The InChIKey is OXFFYCMTRGFSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O4/c1-3-5-15-29-25(27)23-21-17-11-7-9-13-19(17)22(20-14-10-8-12-18(20)21)24(23)26(28)30-16-6-4-2/h7-14,21-24H,3-6,15-16H2,1-2H3.
What are the key properties of dibutyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate?
dibutyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate has a molecular weight of 406.52 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate is sourced from PubChem (CID 3106700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).