7,19-didodecyl-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;2,3-dimethylidenefuran

C52H66O3 — CID 143948978

IUPAC7,19-didodecyl-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;2,3-dimethylidenefuran
SMILESC=c1ccoc1=C.CCCCCCCCCCCCc1coc2cc3c(ccc4c5cc6occ(CCCCCCCCCCCC)c6cc5ccc34)cc12
InChIInChI=1S/C46H60O2.C6H6O/c1-3-5-7-9-11-13-15-17-19-21-23-37-33-47-45-31-41-35(29-43(37)45)25-27-40-39(41)28-26-36-30-44-38(34-48-46(44)32-42(36)40)24-22-20-18-16-14-12-10-8-6-4-2;1-5-3-4-7-6(5)2/h25-34H,3-24H2,1-2H3;3-4H,1-2H2
InChIKeyUDRBVJYWGGRKTN-UHFFFAOYSA-N
MW739.10 g/mol
LogP15.67
Rot. Bonds22

About 7,19-didodecyl-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;2,3-dimethylidenefuran

7,19-didodecyl-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;2,3-dimethylidenefuran (PubChem CID 143948978) has the molecular formula C52H66O3 and a molecular weight of 739.10 g/mol. Its IUPAC name is 7,19-didodecyl-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;2,3-dimethylidenefuran.

Molecular Properties

Compound Name7,19-didodecyl-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;2,3-dimethylidenefuran
PubChem CID143948978
Molecular FormulaC52H66O3
Molecular Weight739.10 g/mol
Exact Mass738.50
IUPAC Name7,19-didodecyl-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;2,3-dimethylidenefuran
SMILESC=c1ccoc1=C.CCCCCCCCCCCCc1coc2cc3c(ccc4c5cc6occ(CCCCCCCCCCCC)c6cc5ccc34)cc12
InChIInChI=1S/C46H60O2.C6H6O/c1-3-5-7-9-11-13-15-17-19-21-23-37-33-47-45-31-41-35(29-43(37)45)25-27-40-39(41)28-26-36-30-44-38(34-48-46(44)32-42(36)40)24-22-20-18-16-14-12-10-8-6-4-2;1-5-3-4-7-6(5)2/h25-34H,3-24H2,1-2H3;3-4H,1-2H2
InChIKeyUDRBVJYWGGRKTN-UHFFFAOYSA-N
XLogP15.67
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.10
LogP ≤ 515.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7,19-didodecyl-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;2,3-dimethylidenefuran with MolForge

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Related Compounds

2,3,10,11-tetrahexylpicene
CID 58426532
6-dodecyl-8,20-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene
CID 58411511
8-octyl-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 58411222
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
17-tetradecyl-6-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene
CID 90260121
17-nonyl-6-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene
CID 90260100
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
6,18-di(undecyl)-7,19-dithiahexacyclo[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 58411074
6,18-didecyl-7,19-dithiahexacyclo[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 58411235
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-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
1,6-dioctadecylpyrene
CID 59510038

Frequently Asked Questions

What is the IUPAC name of 7,19-didodecyl-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;2,3-dimethylidenefuran?
The IUPAC name of 7,19-didodecyl-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;2,3-dimethylidenefuran (CID 143948978) is 7,19-didodecyl-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;2,3-dimethylidenefuran.
What is the SMILES notation for 7,19-didodecyl-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;2,3-dimethylidenefuran?
The canonical SMILES for 7,19-didodecyl-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;2,3-dimethylidenefuran is C=c1ccoc1=C.CCCCCCCCCCCCc1coc2cc3c(ccc4c5cc6occ(CCCCCCCCCCCC)c6cc5ccc34)cc12.
What is the InChIKey of 7,19-didodecyl-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;2,3-dimethylidenefuran?
The InChIKey is UDRBVJYWGGRKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60O2.C6H6O/c1-3-5-7-9-11-13-15-17-19-21-23-37-33-47-45-31-41-35(29-43(37)45)25-27-40-39(41)28-26-36-30-44-38(34-48-46(44)32-42(36)40)24-22-20-18-16-14-12-10-8-6-4-2;1-5-3-4-7-6(5)2/h25-34H,3-24H2,1-2H3;3-4H,1-2H2.
What are the key properties of 7,19-didodecyl-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;2,3-dimethylidenefuran?
7,19-didodecyl-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;2,3-dimethylidenefuran has a molecular weight of 739.10 g/mol, XLogP of 15.67, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,19-didodecyl-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;2,3-dimethylidenefuran is sourced from PubChem (CID 143948978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).