(3S)-3-[(3E,7E,11E,15Z)-16-ethenyl-3,7,12,20-tetramethylhenicosa-3,7,11,15,19-pentaenyl]-2,2-dimethyloxirane

C31H50O — CID 10048803

IUPAC(3S)-3-[(3E,7E,11E,15Z)-16-ethenyl-3,7,12,20-tetramethylhenicosa-3,7,11,15,19-pentaenyl]-2,2-dimethyloxirane
SMILESC=C/C(=C\CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C)CCC=C(C)C
InChIInChI=1S/C31H50O/c1-9-29(21-12-15-25(2)3)22-14-20-27(5)17-11-10-16-26(4)18-13-19-28(6)23-24-30-31(7,8)32-30/h9,15-17,19,22,30H,1,10-14,18,20-21,23-24H2,2-8H3/b26-16+,27-17+,28-19+,29-22+/t30-/m0/s1
InChIKeyATMHMBRPCUZUGJ-WKMIMHNDSA-N
MW438.74 g/mol
LogP9.98
Rot. Bonds16

About (3S)-3-[(3E,7E,11E,15Z)-16-ethenyl-3,7,12,20-tetramethylhenicosa-3,7,11,15,19-pentaenyl]-2,2-dimethyloxirane

(3S)-3-[(3E,7E,11E,15Z)-16-ethenyl-3,7,12,20-tetramethylhenicosa-3,7,11,15,19-pentaenyl]-2,2-dimethyloxirane (PubChem CID 10048803) has the molecular formula C31H50O and a molecular weight of 438.74 g/mol. Its IUPAC name is (3S)-3-[(3E,7E,11E,15Z)-16-ethenyl-3,7,12,20-tetramethylhenicosa-3,7,11,15,19-pentaenyl]-2,2-dimethyloxirane.

Molecular Properties

Compound Name(3S)-3-[(3E,7E,11E,15Z)-16-ethenyl-3,7,12,20-tetramethylhenicosa-3,7,11,15,19-pentaenyl]-2,2-dimethyloxirane
PubChem CID10048803
Molecular FormulaC31H50O
Molecular Weight438.74 g/mol
Exact Mass438.39
IUPAC Name(3S)-3-[(3E,7E,11E,15Z)-16-ethenyl-3,7,12,20-tetramethylhenicosa-3,7,11,15,19-pentaenyl]-2,2-dimethyloxirane
SMILESC=C/C(=C\CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C)CCC=C(C)C
InChIInChI=1S/C31H50O/c1-9-29(21-12-15-25(2)3)22-14-20-27(5)17-11-10-16-26(4)18-13-19-28(6)23-24-30-31(7,8)32-30/h9,15-17,19,22,30H,1,10-14,18,20-21,23-24H2,2-8H3/b26-16+,27-17+,28-19+,29-22+/t30-/m0/s1
InChIKeyATMHMBRPCUZUGJ-WKMIMHNDSA-N
XLogP9.98
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.74
LogP ≤ 59.98
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3S)-3-[(3E,7E,11E,15Z)-16-ethenyl-3,7,12,20-tetramethylhenicosa-3,7,11,15,19-pentaenyl]-2,2-dimethyloxirane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3E,7E,11E,15Z)-16-ethenyl-3,7,12,20-tetramethylhenicosa-3,7,11,15,19-pentaenyl]-2,2-dimethyloxirane?
The IUPAC name of (3S)-3-[(3E,7E,11E,15Z)-16-ethenyl-3,7,12,20-tetramethylhenicosa-3,7,11,15,19-pentaenyl]-2,2-dimethyloxirane (CID 10048803) is (3S)-3-[(3E,7E,11E,15Z)-16-ethenyl-3,7,12,20-tetramethylhenicosa-3,7,11,15,19-pentaenyl]-2,2-dimethyloxirane.
What is the SMILES notation for (3S)-3-[(3E,7E,11E,15Z)-16-ethenyl-3,7,12,20-tetramethylhenicosa-3,7,11,15,19-pentaenyl]-2,2-dimethyloxirane?
The canonical SMILES for (3S)-3-[(3E,7E,11E,15Z)-16-ethenyl-3,7,12,20-tetramethylhenicosa-3,7,11,15,19-pentaenyl]-2,2-dimethyloxirane is C=C/C(=C\CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C)CCC=C(C)C.
What is the InChIKey of (3S)-3-[(3E,7E,11E,15Z)-16-ethenyl-3,7,12,20-tetramethylhenicosa-3,7,11,15,19-pentaenyl]-2,2-dimethyloxirane?
The InChIKey is ATMHMBRPCUZUGJ-WKMIMHNDSA-N. The full InChI is InChI=1S/C31H50O/c1-9-29(21-12-15-25(2)3)22-14-20-27(5)17-11-10-16-26(4)18-13-19-28(6)23-24-30-31(7,8)32-30/h9,15-17,19,22,30H,1,10-14,18,20-21,23-24H2,2-8H3/b26-16+,27-17+,28-19+,29-22+/t30-/m0/s1.
What are the key properties of (3S)-3-[(3E,7E,11E,15Z)-16-ethenyl-3,7,12,20-tetramethylhenicosa-3,7,11,15,19-pentaenyl]-2,2-dimethyloxirane?
(3S)-3-[(3E,7E,11E,15Z)-16-ethenyl-3,7,12,20-tetramethylhenicosa-3,7,11,15,19-pentaenyl]-2,2-dimethyloxirane has a molecular weight of 438.74 g/mol, XLogP of 9.98, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3E,7E,11E,15Z)-16-ethenyl-3,7,12,20-tetramethylhenicosa-3,7,11,15,19-pentaenyl]-2,2-dimethyloxirane is sourced from PubChem (CID 10048803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).