7-octyl-3,24-dioxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene

C30H28O2 — CID 118285728

IUPAC7-octyl-3,24-dioxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
SMILESCCCCCCCCc1ccc2oc3c4oc5ccccc5c4c4ccccc4c3c2c1
InChIInChI=1S/C30H28O2/c1-2-3-4-5-6-7-12-20-17-18-26-24(19-20)28-22-14-9-8-13-21(22)27-23-15-10-11-16-25(23)31-29(27)30(28)32-26/h8-11,13-19H,2-7,12H2,1H3
InChIKeyLKTPHNVEMPRWHS-UHFFFAOYSA-N
MW420.55 g/mol
LogP9.54
Rot. Bonds7

About 7-octyl-3,24-dioxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene

7-octyl-3,24-dioxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene (PubChem CID 118285728) has the molecular formula C30H28O2 and a molecular weight of 420.55 g/mol. Its IUPAC name is 7-octyl-3,24-dioxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene.

Molecular Properties

Compound Name7-octyl-3,24-dioxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
PubChem CID118285728
Molecular FormulaC30H28O2
Molecular Weight420.55 g/mol
Exact Mass420.21
IUPAC Name7-octyl-3,24-dioxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
SMILESCCCCCCCCc1ccc2oc3c4oc5ccccc5c4c4ccccc4c3c2c1
InChIInChI=1S/C30H28O2/c1-2-3-4-5-6-7-12-20-17-18-26-24(19-20)28-22-14-9-8-13-21(22)27-23-15-10-11-16-25(23)31-29(27)30(28)32-26/h8-11,13-19H,2-7,12H2,1H3
InChIKeyLKTPHNVEMPRWHS-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 7-octyl-3,24-dioxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-octyl-3,24-dioxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?
The IUPAC name of 7-octyl-3,24-dioxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene (CID 118285728) is 7-octyl-3,24-dioxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene.
What is the SMILES notation for 7-octyl-3,24-dioxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?
The canonical SMILES for 7-octyl-3,24-dioxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene is CCCCCCCCc1ccc2oc3c4oc5ccccc5c4c4ccccc4c3c2c1.
What is the InChIKey of 7-octyl-3,24-dioxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?
The InChIKey is LKTPHNVEMPRWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O2/c1-2-3-4-5-6-7-12-20-17-18-26-24(19-20)28-22-14-9-8-13-21(22)27-23-15-10-11-16-25(23)31-29(27)30(28)32-26/h8-11,13-19H,2-7,12H2,1H3.
What are the key properties of 7-octyl-3,24-dioxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?
7-octyl-3,24-dioxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-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 7-octyl-3,24-dioxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 118285728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).