(2R)-1-[(12E,20E)-25-methoxy-4,8,13,17,21,25-hexamethylhexacosa-12,20-dienyl]-2-(3-methylbut-2-enyl)cyclopropane

C41H76O — CID 163410341

IUPAC(2R)-1-[(12E,20E)-25-methoxy-4,8,13,17,21,25-hexamethylhexacosa-12,20-dienyl]-2-(3-methylbut-2-enyl)cyclopropane
SMILESCOC(C)(C)CCC/C(C)=C/CCC(C)CCC/C(C)=C/CCCC(C)CCCC(C)CCCC1C[C@@H]1CC=C(C)C
InChIInChI=1S/C41H76O/c1-33(2)29-30-40-32-39(40)28-16-26-37(6)24-14-21-35(4)19-12-11-18-34(3)20-13-22-36(5)23-15-25-38(7)27-17-31-41(8,9)42-10/h18,25,29,35-37,39-40H,11-17,19-24,26-28,30-32H2,1-10H3/b34-18+,38-25+/t35?,36?,37?,39?,40-/m0/s1
InChIKeyUIXIPLWGRFPQAA-VYZXMCOASA-N
MW585.06 g/mol
LogP13.84
Rot. Bonds26

About (2R)-1-[(12E,20E)-25-methoxy-4,8,13,17,21,25-hexamethylhexacosa-12,20-dienyl]-2-(3-methylbut-2-enyl)cyclopropane

(2R)-1-[(12E,20E)-25-methoxy-4,8,13,17,21,25-hexamethylhexacosa-12,20-dienyl]-2-(3-methylbut-2-enyl)cyclopropane (PubChem CID 163410341) has the molecular formula C41H76O and a molecular weight of 585.06 g/mol. Its IUPAC name is (2R)-1-[(12E,20E)-25-methoxy-4,8,13,17,21,25-hexamethylhexacosa-12,20-dienyl]-2-(3-methylbut-2-enyl)cyclopropane.

Molecular Properties

Compound Name(2R)-1-[(12E,20E)-25-methoxy-4,8,13,17,21,25-hexamethylhexacosa-12,20-dienyl]-2-(3-methylbut-2-enyl)cyclopropane
PubChem CID163410341
Molecular FormulaC41H76O
Molecular Weight585.06 g/mol
Exact Mass584.59
IUPAC Name(2R)-1-[(12E,20E)-25-methoxy-4,8,13,17,21,25-hexamethylhexacosa-12,20-dienyl]-2-(3-methylbut-2-enyl)cyclopropane
SMILESCOC(C)(C)CCC/C(C)=C/CCC(C)CCC/C(C)=C/CCCC(C)CCCC(C)CCCC1C[C@@H]1CC=C(C)C
InChIInChI=1S/C41H76O/c1-33(2)29-30-40-32-39(40)28-16-26-37(6)24-14-21-35(4)19-12-11-18-34(3)20-13-22-36(5)23-15-25-38(7)27-17-31-41(8,9)42-10/h18,25,29,35-37,39-40H,11-17,19-24,26-28,30-32H2,1-10H3/b34-18+,38-25+/t35?,36?,37?,39?,40-/m0/s1
InChIKeyUIXIPLWGRFPQAA-VYZXMCOASA-N
XLogP13.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.06
LogP ≤ 513.84
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'}

Analyze (2R)-1-[(12E,20E)-25-methoxy-4,8,13,17,21,25-hexamethylhexacosa-12,20-dienyl]-2-(3-methylbut-2-enyl)cyclopropane with MolForge

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Related Compounds

(6E,14E,19Z,23S,26Z)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,14,19,26,30-pentaen-3-one
CID 172908729
(10E,14E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-10,14,19,26,30-pentaen-3-one
CID 172908659
(6Z,10E,18E,20E,22E,24E,26E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,18,20,22,24,26,28-nonaene
CID 155926557
2,2-diethoxy-6,10,14-trimethylpentadec-5-ene
CID 150121386
(2E,6E,11S)-3,7,11,15-tetramethylhexadeca-2,6,14-trien-1-ol
CID 122388579
(E)-2,2-dimethoxy-6,10-dimethylundec-5-ene
CID 23352870
cyclopropylmethyl 11-methoxy-3,7,11-trimethyldodec-2-enoate
CID 54212969
(5E,9E,13E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,9,13,19,26,30-hexaen-3-one
CID 52941753
(2S,3R,4S,5R)-2-(5,9,13-trimethyltetradec-4-enoxy)oxane-3,4,5-triol
CID 70872745
2,3-dimethoxy-5-(11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl)-6-methylcyclohex-2-ene-1,4-diol
CID 123718663
(E)-2,6,10,13-tetramethyltetradec-6-ene
CID 58292425
methyl (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840684

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(12E,20E)-25-methoxy-4,8,13,17,21,25-hexamethylhexacosa-12,20-dienyl]-2-(3-methylbut-2-enyl)cyclopropane?
The IUPAC name of (2R)-1-[(12E,20E)-25-methoxy-4,8,13,17,21,25-hexamethylhexacosa-12,20-dienyl]-2-(3-methylbut-2-enyl)cyclopropane (CID 163410341) is (2R)-1-[(12E,20E)-25-methoxy-4,8,13,17,21,25-hexamethylhexacosa-12,20-dienyl]-2-(3-methylbut-2-enyl)cyclopropane.
What is the SMILES notation for (2R)-1-[(12E,20E)-25-methoxy-4,8,13,17,21,25-hexamethylhexacosa-12,20-dienyl]-2-(3-methylbut-2-enyl)cyclopropane?
The canonical SMILES for (2R)-1-[(12E,20E)-25-methoxy-4,8,13,17,21,25-hexamethylhexacosa-12,20-dienyl]-2-(3-methylbut-2-enyl)cyclopropane is COC(C)(C)CCC/C(C)=C/CCC(C)CCC/C(C)=C/CCCC(C)CCCC(C)CCCC1C[C@@H]1CC=C(C)C.
What is the InChIKey of (2R)-1-[(12E,20E)-25-methoxy-4,8,13,17,21,25-hexamethylhexacosa-12,20-dienyl]-2-(3-methylbut-2-enyl)cyclopropane?
The InChIKey is UIXIPLWGRFPQAA-VYZXMCOASA-N. The full InChI is InChI=1S/C41H76O/c1-33(2)29-30-40-32-39(40)28-16-26-37(6)24-14-21-35(4)19-12-11-18-34(3)20-13-22-36(5)23-15-25-38(7)27-17-31-41(8,9)42-10/h18,25,29,35-37,39-40H,11-17,19-24,26-28,30-32H2,1-10H3/b34-18+,38-25+/t35?,36?,37?,39?,40-/m0/s1.
What are the key properties of (2R)-1-[(12E,20E)-25-methoxy-4,8,13,17,21,25-hexamethylhexacosa-12,20-dienyl]-2-(3-methylbut-2-enyl)cyclopropane?
(2R)-1-[(12E,20E)-25-methoxy-4,8,13,17,21,25-hexamethylhexacosa-12,20-dienyl]-2-(3-methylbut-2-enyl)cyclopropane has a molecular weight of 585.06 g/mol, XLogP of 13.84, 26 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(12E,20E)-25-methoxy-4,8,13,17,21,25-hexamethylhexacosa-12,20-dienyl]-2-(3-methylbut-2-enyl)cyclopropane is sourced from PubChem (CID 163410341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).