12,13,26,27-tetrabutoxytricyclo[22.4.0.010,15]octacosa-1,2,3,4,5,6,7,8,9,11,13,15,16,17,18,19,20,21,22,23,25,27-docosaene

C44H40O4 — CID 71817287

IUPAC12,13,26,27-tetrabutoxytricyclo[22.4.0.010,15]octacosa-1,2,3,4,5,6,7,8,9,11,13,15,16,17,18,19,20,21,22,23,25,27-docosaene
SMILESCCCCOc1cc2c(cc1OCCCC)=C=C=C=C=C=C=C=C=c1cc(OCCCC)c(OCCCC)cc1=C=C=C=C=C=C=C=C=2
InChIInChI=1S/C44H40O4/c1-5-9-29-45-41-33-37-25-21-17-13-14-19-23-27-39-35-43(47-31-11-7-3)44(48-32-12-8-4)36-40(39)28-24-20-16-15-18-22-26-38(37)34-42(41)46-30-10-6-2/h33-36H,5-12,29-32H2,1-4H3
InChIKeyQKVJZCJMBYUFJO-UHFFFAOYSA-N
MW632.80 g/mol
LogP6.61
Rot. Bonds16

About 12,13,26,27-tetrabutoxytricyclo[22.4.0.010,15]octacosa-1,2,3,4,5,6,7,8,9,11,13,15,16,17,18,19,20,21,22,23,25,27-docosaene

12,13,26,27-tetrabutoxytricyclo[22.4.0.010,15]octacosa-1,2,3,4,5,6,7,8,9,11,13,15,16,17,18,19,20,21,22,23,25,27-docosaene (PubChem CID 71817287) has the molecular formula C44H40O4 and a molecular weight of 632.80 g/mol. Its IUPAC name is 12,13,26,27-tetrabutoxytricyclo[22.4.0.010,15]octacosa-1,2,3,4,5,6,7,8,9,11,13,15,16,17,18,19,20,21,22,23,25,27-docosaene.

Molecular Properties

Compound Name12,13,26,27-tetrabutoxytricyclo[22.4.0.010,15]octacosa-1,2,3,4,5,6,7,8,9,11,13,15,16,17,18,19,20,21,22,23,25,27-docosaene
PubChem CID71817287
Molecular FormulaC44H40O4
Molecular Weight632.80 g/mol
Exact Mass632.29
IUPAC Name12,13,26,27-tetrabutoxytricyclo[22.4.0.010,15]octacosa-1,2,3,4,5,6,7,8,9,11,13,15,16,17,18,19,20,21,22,23,25,27-docosaene
SMILESCCCCOc1cc2c(cc1OCCCC)=C=C=C=C=C=C=C=C=c1cc(OCCCC)c(OCCCC)cc1=C=C=C=C=C=C=C=C=2
InChIInChI=1S/C44H40O4/c1-5-9-29-45-41-33-37-25-21-17-13-14-19-23-27-39-35-43(47-31-11-7-3)44(48-32-12-8-4)36-40(39)28-24-20-16-15-18-22-26-38(37)34-42(41)46-30-10-6-2/h33-36H,5-12,29-32H2,1-4H3
InChIKeyQKVJZCJMBYUFJO-UHFFFAOYSA-N
XLogP6.61
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.80
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 12,13,26,27-tetrabutoxytricyclo[22.4.0.010,15]octacosa-1,2,3,4,5,6,7,8,9,11,13,15,16,17,18,19,20,21,22,23,25,27-docosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,13,26,27-tetrabutoxytricyclo[22.4.0.010,15]octacosa-1,2,3,4,5,6,7,8,9,11,13,15,16,17,18,19,20,21,22,23,25,27-docosaene?
The IUPAC name of 12,13,26,27-tetrabutoxytricyclo[22.4.0.010,15]octacosa-1,2,3,4,5,6,7,8,9,11,13,15,16,17,18,19,20,21,22,23,25,27-docosaene (CID 71817287) is 12,13,26,27-tetrabutoxytricyclo[22.4.0.010,15]octacosa-1,2,3,4,5,6,7,8,9,11,13,15,16,17,18,19,20,21,22,23,25,27-docosaene.
What is the SMILES notation for 12,13,26,27-tetrabutoxytricyclo[22.4.0.010,15]octacosa-1,2,3,4,5,6,7,8,9,11,13,15,16,17,18,19,20,21,22,23,25,27-docosaene?
The canonical SMILES for 12,13,26,27-tetrabutoxytricyclo[22.4.0.010,15]octacosa-1,2,3,4,5,6,7,8,9,11,13,15,16,17,18,19,20,21,22,23,25,27-docosaene is CCCCOc1cc2c(cc1OCCCC)=C=C=C=C=C=C=C=C=c1cc(OCCCC)c(OCCCC)cc1=C=C=C=C=C=C=C=C=2.
What is the InChIKey of 12,13,26,27-tetrabutoxytricyclo[22.4.0.010,15]octacosa-1,2,3,4,5,6,7,8,9,11,13,15,16,17,18,19,20,21,22,23,25,27-docosaene?
The InChIKey is QKVJZCJMBYUFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40O4/c1-5-9-29-45-41-33-37-25-21-17-13-14-19-23-27-39-35-43(47-31-11-7-3)44(48-32-12-8-4)36-40(39)28-24-20-16-15-18-22-26-38(37)34-42(41)46-30-10-6-2/h33-36H,5-12,29-32H2,1-4H3.
What are the key properties of 12,13,26,27-tetrabutoxytricyclo[22.4.0.010,15]octacosa-1,2,3,4,5,6,7,8,9,11,13,15,16,17,18,19,20,21,22,23,25,27-docosaene?
12,13,26,27-tetrabutoxytricyclo[22.4.0.010,15]octacosa-1,2,3,4,5,6,7,8,9,11,13,15,16,17,18,19,20,21,22,23,25,27-docosaene has a molecular weight of 632.80 g/mol, XLogP of 6.61, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12,13,26,27-tetrabutoxytricyclo[22.4.0.010,15]octacosa-1,2,3,4,5,6,7,8,9,11,13,15,16,17,18,19,20,21,22,23,25,27-docosaene is sourced from PubChem (CID 71817287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).