ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate

C42H68O2 — CID 57102795

IUPACethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate
SMILESCCOC(=O)C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C42H68O2/c1-11-44-42(43)33-41(10)32-18-31-40(9)30-17-29-39(8)28-16-27-38(7)26-15-25-37(6)24-14-23-36(5)22-13-21-35(4)20-12-19-34(2)3/h19,21,23,25,27,29,31,33H,11-18,20,22,24,26,28,30,32H2,1-10H3
InChIKeyKYFHUTDHJBYJTN-UHFFFAOYSA-N
MW605.00 g/mol
LogP13.60
Rot. Bonds23

About ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate

ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate (PubChem CID 57102795) has the molecular formula C42H68O2 and a molecular weight of 605.00 g/mol. Its IUPAC name is ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate.

Molecular Properties

Compound Nameethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate
PubChem CID57102795
Molecular FormulaC42H68O2
Molecular Weight605.00 g/mol
Exact Mass604.52
IUPAC Nameethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate
SMILESCCOC(=O)C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C42H68O2/c1-11-44-42(43)33-41(10)32-18-31-40(9)30-17-29-39(8)28-16-27-38(7)26-15-25-37(6)24-14-23-36(5)22-13-21-35(4)20-12-19-34(2)3/h19,21,23,25,27,29,31,33H,11-18,20,22,24,26,28,30,32H2,1-10H3
InChIKeyKYFHUTDHJBYJTN-UHFFFAOYSA-N
XLogP13.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.00
LogP ≤ 513.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate with MolForge

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Related Compounds

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ethyl (2E,6Z)-3,7-dimethylnona-2,6-dienoate
CID 2297686
ethyl (2E)-3,8-dimethylnona-2,7-dienoate
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CID 177396997
ethyl (4Z,8Z,12Z,16Z,20Z,24Z,28Z,32Z,36Z,40Z,44Z,48E,52E)-5,9,13,17,21,25,29,33,37,41,45,49,53,57-tetradecamethyloctapentaconta-4,8,12,16,20,24,28,32,36,40,44,48,52,56-tetradecaenoate
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ethyl 5,9,13-trimethyltetradeca-2,4,8,12-tetraenoate
CID 54454310
[(2Z,6Z,10Z,14Z,18Z,22E,26E,30E)-32-[(2Z,6Z,10Z,14Z,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenoyl]oxy-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl] (2Z,6Z,10Z,14Z,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenoate
CID 11194245
acetyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
CID 146405929
ethyl (2E,5E)-6,10-dimethyl-3-(trifluoromethyl)undeca-2,5,9-trienoate
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CID 10847442

Frequently Asked Questions

What is the IUPAC name of ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate?
The IUPAC name of ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate (CID 57102795) is ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate.
What is the SMILES notation for ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate?
The canonical SMILES for ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate is CCOC(=O)C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C.
What is the InChIKey of ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate?
The InChIKey is KYFHUTDHJBYJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H68O2/c1-11-44-42(43)33-41(10)32-18-31-40(9)30-17-29-39(8)28-16-27-38(7)26-15-25-37(6)24-14-23-36(5)22-13-21-35(4)20-12-19-34(2)3/h19,21,23,25,27,29,31,33H,11-18,20,22,24,26,28,30,32H2,1-10H3.
What are the key properties of ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate?
ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate has a molecular weight of 605.00 g/mol, XLogP of 13.60, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate is sourced from PubChem (CID 57102795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).