7,8,21,22-tetrabutyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene

C42H46O2 — CID 118151100

IUPAC7,8,21,22-tetrabutyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
SMILESCCCCc1cc2ccc3oc4cc5c(cc4c3c2cc1CCCC)oc1ccc2cc(CCCC)c(CCCC)cc2c15
InChIInChI=1S/C42H46O2/c1-5-9-13-27-21-31-17-19-37-41(33(31)23-29(27)15-11-7-3)35-25-40-36(26-39(35)43-37)42-34-24-30(16-12-8-4)28(14-10-6-2)22-32(34)18-20-38(42)44-40/h17-26H,5-16H2,1-4H3
InChIKeyDXWMYDSVBOTCHZ-UHFFFAOYSA-N
MW582.83 g/mol
LogP13.16
Rot. Bonds12

About 7,8,21,22-tetrabutyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene

7,8,21,22-tetrabutyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene (PubChem CID 118151100) has the molecular formula C42H46O2 and a molecular weight of 582.83 g/mol. Its IUPAC name is 7,8,21,22-tetrabutyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

Compound Name7,8,21,22-tetrabutyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
PubChem CID118151100
Molecular FormulaC42H46O2
Molecular Weight582.83 g/mol
Exact Mass582.35
IUPAC Name7,8,21,22-tetrabutyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
SMILESCCCCc1cc2ccc3oc4cc5c(cc4c3c2cc1CCCC)oc1ccc2cc(CCCC)c(CCCC)cc2c15
InChIInChI=1S/C42H46O2/c1-5-9-13-27-21-31-17-19-37-41(33(31)23-29(27)15-11-7-3)35-25-40-36(26-39(35)43-37)42-34-24-30(16-12-8-4)28(14-10-6-2)22-32(34)18-20-38(42)44-40/h17-26H,5-16H2,1-4H3
InChIKeyDXWMYDSVBOTCHZ-UHFFFAOYSA-N
XLogP13.16
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.83
LogP ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7,8,21,22-tetrabutyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,8,21,22-tetrabutyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?
The IUPAC name of 7,8,21,22-tetrabutyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene (CID 118151100) is 7,8,21,22-tetrabutyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene.
What is the SMILES notation for 7,8,21,22-tetrabutyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?
The canonical SMILES for 7,8,21,22-tetrabutyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene is CCCCc1cc2ccc3oc4cc5c(cc4c3c2cc1CCCC)oc1ccc2cc(CCCC)c(CCCC)cc2c15.
What is the InChIKey of 7,8,21,22-tetrabutyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?
The InChIKey is DXWMYDSVBOTCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46O2/c1-5-9-13-27-21-31-17-19-37-41(33(31)23-29(27)15-11-7-3)35-25-40-36(26-39(35)43-37)42-34-24-30(16-12-8-4)28(14-10-6-2)22-32(34)18-20-38(42)44-40/h17-26H,5-16H2,1-4H3.
What are the key properties of 7,8,21,22-tetrabutyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?
7,8,21,22-tetrabutyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene has a molecular weight of 582.83 g/mol, XLogP of 13.16, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,21,22-tetrabutyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 118151100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).