1-[(E)-hex-2-enyl]-3,5,7,9,11,13,15-heptakis[(E)-pent-2-enyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxapentacyclo[9.5.1.13,9.15,15.17,13]icosane

C49H74O12 — CID 90260057

IUPAC1-[(E)-hex-2-enyl]-3,5,7,9,11,13,15-heptakis[(E)-pent-2-enyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxapentacyclo[9.5.1.13,9.15,15.17,13]icosane
SMILESCC/C=C/CC12OC3(C/C=C/CC)OC4(C/C=C/CC)OC(C/C=C/CC)(O1)OC1(C/C=C/CC)OC(C/C=C/CC)(O2)OC(C/C=C/CC)(O3)OC(C/C=C/CCC)(O4)O1
InChIInChI=1S/C49H74O12/c1-9-17-25-33-41-49-59-46(38-30-22-14-6)53-43(35-27-19-11-3)50-42(34-26-18-10-2)51-44(55-46,36-28-20-12-4)57-48(61-49,40-32-24-16-8)58-45(52-42,37-29-21-13-5)56-47(54-43,60-49)39-31-23-15-7/h18-33H,9-17,34-41H2,1-8H3/b26-18+,27-19+,28-20+,29-21+,30-22+,31-23+,32-24+,33-25+
InChIKeyRDJVFAVZGHYIER-ORABYVSRSA-N
MW855.12 g/mol
LogP12.72
Rot. Bonds25

About 1-[(E)-hex-2-enyl]-3,5,7,9,11,13,15-heptakis[(E)-pent-2-enyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxapentacyclo[9.5.1.13,9.15,15.17,13]icosane

1-[(E)-hex-2-enyl]-3,5,7,9,11,13,15-heptakis[(E)-pent-2-enyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxapentacyclo[9.5.1.13,9.15,15.17,13]icosane (PubChem CID 90260057) has the molecular formula C49H74O12 and a molecular weight of 855.12 g/mol. Its IUPAC name is 1-[(E)-hex-2-enyl]-3,5,7,9,11,13,15-heptakis[(E)-pent-2-enyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxapentacyclo[9.5.1.13,9.15,15.17,13]icosane.

Molecular Properties

Compound Name1-[(E)-hex-2-enyl]-3,5,7,9,11,13,15-heptakis[(E)-pent-2-enyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxapentacyclo[9.5.1.13,9.15,15.17,13]icosane
PubChem CID90260057
Molecular FormulaC49H74O12
Molecular Weight855.12 g/mol
Exact Mass854.52
IUPAC Name1-[(E)-hex-2-enyl]-3,5,7,9,11,13,15-heptakis[(E)-pent-2-enyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxapentacyclo[9.5.1.13,9.15,15.17,13]icosane
SMILESCC/C=C/CC12OC3(C/C=C/CC)OC4(C/C=C/CC)OC(C/C=C/CC)(O1)OC1(C/C=C/CC)OC(C/C=C/CC)(O2)OC(C/C=C/CC)(O3)OC(C/C=C/CCC)(O4)O1
InChIInChI=1S/C49H74O12/c1-9-17-25-33-41-49-59-46(38-30-22-14-6)53-43(35-27-19-11-3)50-42(34-26-18-10-2)51-44(55-46,36-28-20-12-4)57-48(61-49,40-32-24-16-8)58-45(52-42,37-29-21-13-5)56-47(54-43,60-49)39-31-23-15-7/h18-33H,9-17,34-41H2,1-8H3/b26-18+,27-19+,28-20+,29-21+,30-22+,31-23+,32-24+,33-25+
InChIKeyRDJVFAVZGHYIER-ORABYVSRSA-N
XLogP12.72
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.12
LogP ≤ 512.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[(E)-hex-2-enyl]-3,5,7,9,11,13,15-heptakis[(E)-pent-2-enyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxapentacyclo[9.5.1.13,9.15,15.17,13]icosane with MolForge

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Related Compounds

ethene;(Z)-hept-3-ene
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(7Z)-deca-3,7-diene
CID 173009236
(4Z,8E)-dodeca-4,8-diene
CID 12576906
(4E,8E)-dodeca-4,8-diene
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ethane;(E)-oct-4-ene
CID 142055407
(Z)-hex-2-ene;(E)-hex-2-ene;(E)-hex-3-ene
CID 173035981
but-1-ene;ethene;(E)-hept-3-ene;pent-1-ene
CID 173073826
[(E)-hex-2-enyl]phosphane
CID 88550946
heptadeca-3,6,12-triene
CID 54220025
(E)-non-3-ene
CID 5364445

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-hex-2-enyl]-3,5,7,9,11,13,15-heptakis[(E)-pent-2-enyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxapentacyclo[9.5.1.13,9.15,15.17,13]icosane?
The IUPAC name of 1-[(E)-hex-2-enyl]-3,5,7,9,11,13,15-heptakis[(E)-pent-2-enyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxapentacyclo[9.5.1.13,9.15,15.17,13]icosane (CID 90260057) is 1-[(E)-hex-2-enyl]-3,5,7,9,11,13,15-heptakis[(E)-pent-2-enyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxapentacyclo[9.5.1.13,9.15,15.17,13]icosane.
What is the SMILES notation for 1-[(E)-hex-2-enyl]-3,5,7,9,11,13,15-heptakis[(E)-pent-2-enyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxapentacyclo[9.5.1.13,9.15,15.17,13]icosane?
The canonical SMILES for 1-[(E)-hex-2-enyl]-3,5,7,9,11,13,15-heptakis[(E)-pent-2-enyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxapentacyclo[9.5.1.13,9.15,15.17,13]icosane is CC/C=C/CC12OC3(C/C=C/CC)OC4(C/C=C/CC)OC(C/C=C/CC)(O1)OC1(C/C=C/CC)OC(C/C=C/CC)(O2)OC(C/C=C/CC)(O3)OC(C/C=C/CCC)(O4)O1.
What is the InChIKey of 1-[(E)-hex-2-enyl]-3,5,7,9,11,13,15-heptakis[(E)-pent-2-enyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxapentacyclo[9.5.1.13,9.15,15.17,13]icosane?
The InChIKey is RDJVFAVZGHYIER-ORABYVSRSA-N. The full InChI is InChI=1S/C49H74O12/c1-9-17-25-33-41-49-59-46(38-30-22-14-6)53-43(35-27-19-11-3)50-42(34-26-18-10-2)51-44(55-46,36-28-20-12-4)57-48(61-49,40-32-24-16-8)58-45(52-42,37-29-21-13-5)56-47(54-43,60-49)39-31-23-15-7/h18-33H,9-17,34-41H2,1-8H3/b26-18+,27-19+,28-20+,29-21+,30-22+,31-23+,32-24+,33-25+.
What are the key properties of 1-[(E)-hex-2-enyl]-3,5,7,9,11,13,15-heptakis[(E)-pent-2-enyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxapentacyclo[9.5.1.13,9.15,15.17,13]icosane?
1-[(E)-hex-2-enyl]-3,5,7,9,11,13,15-heptakis[(E)-pent-2-enyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxapentacyclo[9.5.1.13,9.15,15.17,13]icosane has a molecular weight of 855.12 g/mol, XLogP of 12.72, 25 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-hex-2-enyl]-3,5,7,9,11,13,15-heptakis[(E)-pent-2-enyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxapentacyclo[9.5.1.13,9.15,15.17,13]icosane is sourced from PubChem (CID 90260057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).