7,8,13,14,19,20,25,26-octabutoxy-6,27-dimethylheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4(9),5,7,10,13,16,19,21(30),22,24(29),25,27-pentadecaene

C64H86O8 — CID 164675772

IUPAC7,8,13,14,19,20,25,26-octabutoxy-6,27-dimethylheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4(9),5,7,10,13,16,19,21(30),22,24(29),25,27-pentadecaene
SMILESCCCCOc1c(C)cc2c(ccc3c(OCCCC)c(OCCCC)c4ccc5c(OCCCC)c(OCCCC)c6ccc7c(OCCCC)c(OCCCC)c(C)cc7c6c5c4c32)c1OCCCC
InChIInChI=1S/C64H86O8/c1-11-19-33-65-57-43(9)41-51-45(59(57)67-35-21-13-3)27-29-47-53(51)55-49(63(71-39-25-17-7)61(47)69-37-23-15-5)31-32-50-56(55)54-48(62(70-38-24-16-6)64(50)72-40-26-18-8)30-28-46-52(54)42-44(10)58(66-34-20-12-2)60(46)68-36-22-14-4/h27-32,41-42H,11-26,33-40H2,1-10H3
InChIKeyVAAGTYRVWUAJAR-UHFFFAOYSA-N
MW983.38 g/mol
LogP18.65
Rot. Bonds32

About 7,8,13,14,19,20,25,26-octabutoxy-6,27-dimethylheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4(9),5,7,10,13,16,19,21(30),22,24(29),25,27-pentadecaene

7,8,13,14,19,20,25,26-octabutoxy-6,27-dimethylheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4(9),5,7,10,13,16,19,21(30),22,24(29),25,27-pentadecaene (PubChem CID 164675772) has the molecular formula C64H86O8 and a molecular weight of 983.38 g/mol. Its IUPAC name is 7,8,13,14,19,20,25,26-octabutoxy-6,27-dimethylheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4(9),5,7,10,13,16,19,21(30),22,24(29),25,27-pentadecaene.

Molecular Properties

Compound Name7,8,13,14,19,20,25,26-octabutoxy-6,27-dimethylheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4(9),5,7,10,13,16,19,21(30),22,24(29),25,27-pentadecaene
PubChem CID164675772
Molecular FormulaC64H86O8
Molecular Weight983.38 g/mol
Exact Mass982.63
IUPAC Name7,8,13,14,19,20,25,26-octabutoxy-6,27-dimethylheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4(9),5,7,10,13,16,19,21(30),22,24(29),25,27-pentadecaene
SMILESCCCCOc1c(C)cc2c(ccc3c(OCCCC)c(OCCCC)c4ccc5c(OCCCC)c(OCCCC)c6ccc7c(OCCCC)c(OCCCC)c(C)cc7c6c5c4c32)c1OCCCC
InChIInChI=1S/C64H86O8/c1-11-19-33-65-57-43(9)41-51-45(59(57)67-35-21-13-3)27-29-47-53(51)55-49(63(71-39-25-17-7)61(47)69-37-23-15-5)31-32-50-56(55)54-48(62(70-38-24-16-6)64(50)72-40-26-18-8)30-28-46-52(54)42-44(10)58(66-34-20-12-2)60(46)68-36-22-14-4/h27-32,41-42H,11-26,33-40H2,1-10H3
InChIKeyVAAGTYRVWUAJAR-UHFFFAOYSA-N
XLogP18.65
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.38
LogP ≤ 518.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7,8,13,14,19,20,25,26-octabutoxy-6,27-dimethylheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4(9),5,7,10,13,16,19,21(30),22,24(29),25,27-pentadecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7,8,13,14,19,20,25,26-octabutoxy-6,27-dimethylheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4(9),5,7,10,13,16,19,21(30),22,24(29),25,27-pentadecaene?
The IUPAC name of 7,8,13,14,19,20,25,26-octabutoxy-6,27-dimethylheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4(9),5,7,10,13,16,19,21(30),22,24(29),25,27-pentadecaene (CID 164675772) is 7,8,13,14,19,20,25,26-octabutoxy-6,27-dimethylheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4(9),5,7,10,13,16,19,21(30),22,24(29),25,27-pentadecaene.
What is the SMILES notation for 7,8,13,14,19,20,25,26-octabutoxy-6,27-dimethylheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4(9),5,7,10,13,16,19,21(30),22,24(29),25,27-pentadecaene?
The canonical SMILES for 7,8,13,14,19,20,25,26-octabutoxy-6,27-dimethylheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4(9),5,7,10,13,16,19,21(30),22,24(29),25,27-pentadecaene is CCCCOc1c(C)cc2c(ccc3c(OCCCC)c(OCCCC)c4ccc5c(OCCCC)c(OCCCC)c6ccc7c(OCCCC)c(OCCCC)c(C)cc7c6c5c4c32)c1OCCCC.
What is the InChIKey of 7,8,13,14,19,20,25,26-octabutoxy-6,27-dimethylheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4(9),5,7,10,13,16,19,21(30),22,24(29),25,27-pentadecaene?
The InChIKey is VAAGTYRVWUAJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H86O8/c1-11-19-33-65-57-43(9)41-51-45(59(57)67-35-21-13-3)27-29-47-53(51)55-49(63(71-39-25-17-7)61(47)69-37-23-15-5)31-32-50-56(55)54-48(62(70-38-24-16-6)64(50)72-40-26-18-8)30-28-46-52(54)42-44(10)58(66-34-20-12-2)60(46)68-36-22-14-4/h27-32,41-42H,11-26,33-40H2,1-10H3.
What are the key properties of 7,8,13,14,19,20,25,26-octabutoxy-6,27-dimethylheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4(9),5,7,10,13,16,19,21(30),22,24(29),25,27-pentadecaene?
7,8,13,14,19,20,25,26-octabutoxy-6,27-dimethylheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4(9),5,7,10,13,16,19,21(30),22,24(29),25,27-pentadecaene has a molecular weight of 983.38 g/mol, XLogP of 18.65, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,13,14,19,20,25,26-octabutoxy-6,27-dimethylheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4(9),5,7,10,13,16,19,21(30),22,24(29),25,27-pentadecaene is sourced from PubChem (CID 164675772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).