6,18-di(nonyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene

C40H48O2 — CID 58411060

IUPAC6,18-di(nonyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
SMILESCCCCCCCCCc1cc2cc3ccc4c5cc6oc(CCCCCCCCC)cc6cc5ccc4c3cc2o1
InChIInChI=1S/C40H48O2/c1-3-5-7-9-11-13-15-17-33-25-31-23-29-19-21-36-35(37(29)27-39(31)41-33)22-20-30-24-32-26-34(42-40(32)28-38(30)36)18-16-14-12-10-8-6-4-2/h19-28H,3-18H2,1-2H3
InChIKeyMSMIUMXITASZBJ-UHFFFAOYSA-N
MW560.82 g/mol
LogP13.22
Rot. Bonds16

About 6,18-di(nonyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene

6,18-di(nonyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene (PubChem CID 58411060) has the molecular formula C40H48O2 and a molecular weight of 560.82 g/mol. Its IUPAC name is 6,18-di(nonyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene.

Molecular Properties

Compound Name6,18-di(nonyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
PubChem CID58411060
Molecular FormulaC40H48O2
Molecular Weight560.82 g/mol
Exact Mass560.37
IUPAC Name6,18-di(nonyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
SMILESCCCCCCCCCc1cc2cc3ccc4c5cc6oc(CCCCCCCCC)cc6cc5ccc4c3cc2o1
InChIInChI=1S/C40H48O2/c1-3-5-7-9-11-13-15-17-33-25-31-23-29-19-21-36-35(37(29)27-39(31)41-33)22-20-30-24-32-26-34(42-40(32)28-38(30)36)18-16-14-12-10-8-6-4-2/h19-28H,3-18H2,1-2H3
InChIKeyMSMIUMXITASZBJ-UHFFFAOYSA-N
XLogP13.22
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.82
LogP ≤ 513.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,18-di(nonyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene with MolForge

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Related Compounds

6-hexyl-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene
CID 58410855
6,18-diethyl-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
CID 58411330
6,18-bis(4-dodecylphenyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
CID 58410843
7,16-dipentyl-6,17-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene
CID 118651498
2-decyl-1-benzofuran
CID 15365265
2,3,10,11-tetrahexylpicene
CID 58426532
7-hexyl-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 58410684
7,13-dihexyl-14-oxa-3,4,5,6-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,4,7,9,11(15),12-heptaene
CID 177390033
2-heptylchromene-4-thione
CID 154713564
6,18-di(undecyl)-5,17-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
CID 58411231
6,18-didodecyl-5,17-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
CID 58410775
6,18-bis(octylsulfanyl)-7,19-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene
CID 58410979

Frequently Asked Questions

What is the IUPAC name of 6,18-di(nonyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene?
The IUPAC name of 6,18-di(nonyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene (CID 58411060) is 6,18-di(nonyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene.
What is the SMILES notation for 6,18-di(nonyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene?
The canonical SMILES for 6,18-di(nonyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene is CCCCCCCCCc1cc2cc3ccc4c5cc6oc(CCCCCCCCC)cc6cc5ccc4c3cc2o1.
What is the InChIKey of 6,18-di(nonyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene?
The InChIKey is MSMIUMXITASZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48O2/c1-3-5-7-9-11-13-15-17-33-25-31-23-29-19-21-36-35(37(29)27-39(31)41-33)22-20-30-24-32-26-34(42-40(32)28-38(30)36)18-16-14-12-10-8-6-4-2/h19-28H,3-18H2,1-2H3.
What are the key properties of 6,18-di(nonyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene?
6,18-di(nonyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene has a molecular weight of 560.82 g/mol, XLogP of 13.22, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,18-di(nonyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene is sourced from PubChem (CID 58411060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).