19-octyl-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene

C30H28O2 — CID 118285693

IUPAC19-octyl-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene
SMILESCCCCCCCCc1ccc2oc3c(ccc4c3oc3ccc5ccccc5c34)c2c1
InChIInChI=1S/C30H28O2/c1-2-3-4-5-6-7-10-20-13-17-26-25(19-20)23-15-16-24-28-22-12-9-8-11-21(22)14-18-27(28)32-30(24)29(23)31-26/h8-9,11-19H,2-7,10H2,1H3
InChIKeyXREVIFHEOOORQP-UHFFFAOYSA-N
MW420.55 g/mol
LogP9.54
Rot. Bonds7

About 19-octyl-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene

19-octyl-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene (PubChem CID 118285693) has the molecular formula C30H28O2 and a molecular weight of 420.55 g/mol. Its IUPAC name is 19-octyl-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene.

Molecular Properties

Compound Name19-octyl-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene
PubChem CID118285693
Molecular FormulaC30H28O2
Molecular Weight420.55 g/mol
Exact Mass420.21
IUPAC Name19-octyl-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene
SMILESCCCCCCCCc1ccc2oc3c(ccc4c3oc3ccc5ccccc5c34)c2c1
InChIInChI=1S/C30H28O2/c1-2-3-4-5-6-7-10-20-13-17-26-25(19-20)23-15-16-24-28-22-12-9-8-11-21(22)14-18-27(28)32-30(24)29(23)31-26/h8-9,11-19H,2-7,10H2,1H3
InChIKeyXREVIFHEOOORQP-UHFFFAOYSA-N
XLogP9.54
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 19-octyl-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene with MolForge

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Related Compounds

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CID 118285728
8,23-didecyl-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 132595717
7,16-bis(4-octylphenyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene
CID 118285675
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6,17-bis(4-octylphenyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene
CID 118285670
13-hydroxy-6,20-dioctyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene
CID 91263278
2-octylanthracene
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7-methyl-19-octyl-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
CID 135243440
18,33-di(nonyl)dodecacyclo[24.16.0.02,7.03,40.06,11.08,25.09,22.010,15.016,21.029,42.030,35.036,41]dotetraconta-1(26),2,4,6,8(25),9(22),10,12,14,16(21),17,19,23,27,29(42),30(35),31,33,36,38,40-henicosaene
CID 177490465

Frequently Asked Questions

What is the IUPAC name of 19-octyl-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene?
The IUPAC name of 19-octyl-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene (CID 118285693) is 19-octyl-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene.
What is the SMILES notation for 19-octyl-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene?
The canonical SMILES for 19-octyl-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene is CCCCCCCCc1ccc2oc3c(ccc4c3oc3ccc5ccccc5c34)c2c1.
What is the InChIKey of 19-octyl-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene?
The InChIKey is XREVIFHEOOORQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O2/c1-2-3-4-5-6-7-10-20-13-17-26-25(19-20)23-15-16-24-28-22-12-9-8-11-21(22)14-18-27(28)32-30(24)29(23)31-26/h8-9,11-19H,2-7,10H2,1H3.
What are the key properties of 19-octyl-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene?
19-octyl-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene has a molecular weight of 420.55 g/mol, XLogP of 9.54, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 19-octyl-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene is sourced from PubChem (CID 118285693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).