(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26-undecaen-3-one

C42H62O3 — CID 87443361

IUPAC(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26-undecaen-3-one
SMILESCOC(C)(C)CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)C(C)(C)OC
InChIInChI=1S/C42H62O3/c1-34(22-15-24-36(3)26-17-28-38(5)30-19-33-41(7,8)44-11)20-13-14-21-35(2)23-16-25-37(4)27-18-29-39(6)31-32-40(43)42(9,10)45-12/h13-16,18,20-25,27-29,31-32H,17,19,26,30,33H2,1-12H3/b14-13+,22-15+,23-16+,27-18+,32-31+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+
InChIKeyDUHDYFGXWSZKKS-HHIGAVIFSA-N
MW614.96 g/mol
LogP11.81
Rot. Bonds20

About (4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26-undecaen-3-one

(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26-undecaen-3-one (PubChem CID 87443361) has the molecular formula C42H62O3 and a molecular weight of 614.96 g/mol. Its IUPAC name is (4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26-undecaen-3-one.

Molecular Properties

Compound Name(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26-undecaen-3-one
PubChem CID87443361
Molecular FormulaC42H62O3
Molecular Weight614.96 g/mol
Exact Mass614.47
IUPAC Name(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26-undecaen-3-one
SMILESCOC(C)(C)CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)C(C)(C)OC
InChIInChI=1S/C42H62O3/c1-34(22-15-24-36(3)26-17-28-38(5)30-19-33-41(7,8)44-11)20-13-14-21-35(2)23-16-25-37(4)27-18-29-39(6)31-32-40(43)42(9,10)45-12/h13-16,18,20-25,27-29,31-32H,17,19,26,30,33H2,1-12H3/b14-13+,22-15+,23-16+,27-18+,32-31+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+
InChIKeyDUHDYFGXWSZKKS-HHIGAVIFSA-N
XLogP11.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.96
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26-undecaen-3-one with MolForge

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Related Compounds

Spheroidenone
CID 5366412
2-Oxospirilloxanthin
CID 16061269
R.g.Keto-II
CID 87442067
1-Methoxy-3,4-didehydro-1,2,7',8'-tetrahydro-psi,psi-caroten-2-one
CID 166929
Hydroxyspheroidenone
CID 16061267
R.g.-Keto I
CID 23724691
R.g.-Keto III
CID 23724692
Methoxylycopenal
CID 87442183
R.g.Keto-VI
CID 87443186
R.g.Keto-V
CID 87795540
2-Methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,30-dodecaen-5-one
CID 74089784
2,31-Dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-5,28-dione
CID 74089785

Frequently Asked Questions

What is the IUPAC name of (4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26-undecaen-3-one?
The IUPAC name of (4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26-undecaen-3-one (CID 87443361) is (4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26-undecaen-3-one.
What is the SMILES notation for (4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26-undecaen-3-one?
The canonical SMILES for (4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26-undecaen-3-one is COC(C)(C)CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)C(C)(C)OC.
What is the InChIKey of (4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26-undecaen-3-one?
The InChIKey is DUHDYFGXWSZKKS-HHIGAVIFSA-N. The full InChI is InChI=1S/C42H62O3/c1-34(22-15-24-36(3)26-17-28-38(5)30-19-33-41(7,8)44-11)20-13-14-21-35(2)23-16-25-37(4)27-18-29-39(6)31-32-40(43)42(9,10)45-12/h13-16,18,20-25,27-29,31-32H,17,19,26,30,33H2,1-12H3/b14-13+,22-15+,23-16+,27-18+,32-31+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+.
What are the key properties of (4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26-undecaen-3-one?
(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26-undecaen-3-one has a molecular weight of 614.96 g/mol, XLogP of 11.81, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26-undecaen-3-one is sourced from PubChem (CID 87443361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).