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

C46H54O2 — CID 132595717

IUPAC8,23-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
SMILESCCCCCCCCCCc1ccc2cc3c(cc2c1)oc1c3ccc2c3cc4ccc(CCCCCCCCCC)cc4cc3oc21
InChIInChI=1S/C46H54O2/c1-3-5-7-9-11-13-15-17-19-33-21-23-35-29-41-39-25-26-40-42-30-36-24-22-34(20-18-16-14-12-10-8-6-4-2)28-38(36)32-44(42)48-46(40)45(39)47-43(41)31-37(35)27-33/h21-32H,3-20H2,1-2H3
InChIKeyJSABRLPWQYURIZ-UHFFFAOYSA-N
MW638.94 g/mol
LogP15.16
Rot. Bonds18

About 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

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 (PubChem CID 132595717) has the molecular formula C46H54O2 and a molecular weight of 638.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8,23-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
PubChem CID132595717
Molecular FormulaC46H54O2
Molecular Weight638.94 g/mol
Exact Mass638.41
IUPAC Name8,23-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
SMILESCCCCCCCCCCc1ccc2cc3c(cc2c1)oc1c3ccc2c3cc4ccc(CCCCCCCCCC)cc4cc3oc21
InChIInChI=1S/C46H54O2/c1-3-5-7-9-11-13-15-17-19-33-21-23-35-29-41-39-25-26-40-42-30-36-24-22-34(20-18-16-14-12-10-8-6-4-2)28-38(36)32-44(42)48-46(40)45(39)47-43(41)31-37(35)27-33/h21-32H,3-20H2,1-2H3
InChIKeyJSABRLPWQYURIZ-UHFFFAOYSA-N
XLogP15.16
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.94
LogP ≤ 515.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
7,20-dipentylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene
CID 58411397
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
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
methylidene-[4-(23-octylsulfanyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-9-yl)butyl]-propyl-λ4-sulfane
CID 140677515
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
2-octylanthracene
CID 23131226
6,18-dihexyl-12-selenapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 140761132
18-nonylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 123838982
6,13-dibromo-2-tetracosylpentacene
CID 162372248
9,23-dihexyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 90399887

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCc1ccc2cc3c(cc2c1)oc1c3ccc2c3cc4ccc(CCCCCCCCCC)cc4cc3oc21.
What is the InChIKey of 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?
The InChIKey is JSABRLPWQYURIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54O2/c1-3-5-7-9-11-13-15-17-19-33-21-23-35-29-41-39-25-26-40-42-30-36-24-22-34(20-18-16-14-12-10-8-6-4-2)28-38(36)32-44(42)48-46(40)45(39)47-43(41)31-37(35)27-33/h21-32H,3-20H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 638.94 g/mol, XLogP of 15.16, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 132595717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).