2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,16,20-tetramethylhenicosa-3,7,11,15,19-pentaenyl]oxirane

C29H48O — CID 5367592

IUPAC2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,16,20-tetramethylhenicosa-3,7,11,15,19-pentaenyl]oxirane
SMILESCC(C)=CCC/C(C)=C/CC/C=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C29H48O/c1-24(2)16-14-19-25(3)17-12-10-8-9-11-13-18-26(4)20-15-21-27(5)22-23-28-29(6,7)30-28/h8-9,16-18,21,28H,10-15,19-20,22-23H2,1-7H3/b9-8+,25-17+,26-18+,27-21+
InChIKeyGJLFBTFXOMJJGN-XSLBJZTOSA-N
MW412.70 g/mol
LogP9.43
Rot. Bonds15

About 2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,16,20-tetramethylhenicosa-3,7,11,15,19-pentaenyl]oxirane

2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,16,20-tetramethylhenicosa-3,7,11,15,19-pentaenyl]oxirane (PubChem CID 5367592) has the molecular formula C29H48O and a molecular weight of 412.70 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,16,20-tetramethylhenicosa-3,7,11,15,19-pentaenyl]oxirane.

Molecular Properties

Compound Name2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,16,20-tetramethylhenicosa-3,7,11,15,19-pentaenyl]oxirane
PubChem CID5367592
Molecular FormulaC29H48O
Molecular Weight412.70 g/mol
Exact Mass412.37
IUPAC Name2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,16,20-tetramethylhenicosa-3,7,11,15,19-pentaenyl]oxirane
SMILESCC(C)=CCC/C(C)=C/CC/C=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C29H48O/c1-24(2)16-14-19-25(3)17-12-10-8-9-11-13-18-26(4)20-15-21-27(5)22-23-28-29(6,7)30-28/h8-9,16-18,21,28H,10-15,19-20,22-23H2,1-7H3/b9-8+,25-17+,26-18+,27-21+
InChIKeyGJLFBTFXOMJJGN-XSLBJZTOSA-N
XLogP9.43
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.70
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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(-)-Humulene epoxide II
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CID 122371
13-Oxabicyclo[10.1.0]trideca-4,8-diene, 1,4,8-trimethyl-
CID 122515
13-Oxabicyclo(10.1.0)trideca-4,8-diene, 1,5,9-trimethyl-
CID 6436727
(3S,22S)-2,3:22,23-diepoxy-2,3,22,23-tetrahydrosqualene
CID 92449689
(S)-1',2'-Epoxy-1',2'-dihydro-b,y-carotene
CID 87442367
zeta-Carotene epoxide
CID 131751261
2,3-Oxidosqualene
CID 5366020
Alpha-Humulene Epoxide
CID 14038843
Humulene epoxyde
CID 5463721

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,16,20-tetramethylhenicosa-3,7,11,15,19-pentaenyl]oxirane?
The IUPAC name of 2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,16,20-tetramethylhenicosa-3,7,11,15,19-pentaenyl]oxirane (CID 5367592) is 2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,16,20-tetramethylhenicosa-3,7,11,15,19-pentaenyl]oxirane.
What is the SMILES notation for 2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,16,20-tetramethylhenicosa-3,7,11,15,19-pentaenyl]oxirane?
The canonical SMILES for 2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,16,20-tetramethylhenicosa-3,7,11,15,19-pentaenyl]oxirane is CC(C)=CCC/C(C)=C/CC/C=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C.
What is the InChIKey of 2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,16,20-tetramethylhenicosa-3,7,11,15,19-pentaenyl]oxirane?
The InChIKey is GJLFBTFXOMJJGN-XSLBJZTOSA-N. The full InChI is InChI=1S/C29H48O/c1-24(2)16-14-19-25(3)17-12-10-8-9-11-13-18-26(4)20-15-21-27(5)22-23-28-29(6,7)30-28/h8-9,16-18,21,28H,10-15,19-20,22-23H2,1-7H3/b9-8+,25-17+,26-18+,27-21+.
What are the key properties of 2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,16,20-tetramethylhenicosa-3,7,11,15,19-pentaenyl]oxirane?
2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,16,20-tetramethylhenicosa-3,7,11,15,19-pentaenyl]oxirane has a molecular weight of 412.70 g/mol, XLogP of 9.43, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,16,20-tetramethylhenicosa-3,7,11,15,19-pentaenyl]oxirane is sourced from PubChem (CID 5367592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).