(2E,6E,10E)-12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N-(1-hydroxyethyl)-2,6,10-trimethyldodeca-2,6,10-trienamide

C26H37NO6 — CID 139627323

IUPAC(2E,6E,10E)-12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N-(1-hydroxyethyl)-2,6,10-trimethyldodeca-2,6,10-trienamide
SMILESCOC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)NC(C)O)=C(C)C1=O
InChIInChI=1S/C26H37NO6/c1-16(12-9-13-18(3)26(31)27-20(5)28)10-8-11-17(2)14-15-21-19(4)22(29)24(32-6)25(33-7)23(21)30/h10,13-14,20,28H,8-9,11-12,15H2,1-7H3,(H,27,31)/b16-10+,17-14+,18-13+
InChIKeyQVRCSHPPFGNUID-XZIOZQPPSA-N
MW459.58 g/mol
LogP4.20
Rot. Bonds12

About (2E,6E,10E)-12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N-(1-hydroxyethyl)-2,6,10-trimethyldodeca-2,6,10-trienamide

(2E,6E,10E)-12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N-(1-hydroxyethyl)-2,6,10-trimethyldodeca-2,6,10-trienamide (PubChem CID 139627323) has the molecular formula C26H37NO6 and a molecular weight of 459.58 g/mol. Its IUPAC name is (2E,6E,10E)-12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N-(1-hydroxyethyl)-2,6,10-trimethyldodeca-2,6,10-trienamide.

Molecular Properties

Compound Name(2E,6E,10E)-12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N-(1-hydroxyethyl)-2,6,10-trimethyldodeca-2,6,10-trienamide
PubChem CID139627323
Molecular FormulaC26H37NO6
Molecular Weight459.58 g/mol
Exact Mass459.26
IUPAC Name(2E,6E,10E)-12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N-(1-hydroxyethyl)-2,6,10-trimethyldodeca-2,6,10-trienamide
SMILESCOC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)NC(C)O)=C(C)C1=O
InChIInChI=1S/C26H37NO6/c1-16(12-9-13-18(3)26(31)27-20(5)28)10-8-11-17(2)14-15-21-19(4)22(29)24(32-6)25(33-7)23(21)30/h10,13-14,20,28H,8-9,11-12,15H2,1-7H3,(H,27,31)/b16-10+,17-14+,18-13+
InChIKeyQVRCSHPPFGNUID-XZIOZQPPSA-N
XLogP4.20
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E,6E,10E)-12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N-(1-hydroxyethyl)-2,6,10-trimethyldodeca-2,6,10-trienamide with MolForge

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Related Compounds

(2Z,6E,10E,14E,18E,22E)-24-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10,14,18,22-hexamethyltetracosa-2,6,10,14,18,22-hexaenoic acid
CID 67947642
2,3-dimethoxy-5-(113C)methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione
CID 10596392
2-methoxy-3,6-dimethyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-2,5-diene-1,4-dione
CID 24768886
2-[(2Z,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 135625501
2-amino-3-methoxy-6-methyl-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]cyclohexa-2,5-diene-1,4-dione
CID 25246233
2-[(2E,6E)-2,6-dimethylnona-2,6-dienyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 91535555
2-methyl-3-(3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaenyl)naphthalene-1,4-dione
CID 25201329
2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59-pentadecamethylhexaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58-pentadecaenyl]naphthalene-1,4-dione
CID 101282289
2-[(2E,6E)-3,7-dimethyl-8-phenoxyocta-2,6-dienyl]-3-methylnaphthalene-1,4-dione
CID 177451046
2-(2-ethyl-6-methylhept-5-enyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 146916445
2-(3,7-dimethylocta-2,6-dienyl)-5,6-bis(hydroxymethyl)-3-methylcyclohexa-2,5-diene-1,4-dione
CID 58435873
2-methyl-3-[(2E,6E,10E)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl]naphthalene-1,4-dione
CID 90661447

Frequently Asked Questions

What is the IUPAC name of (2E,6E,10E)-12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N-(1-hydroxyethyl)-2,6,10-trimethyldodeca-2,6,10-trienamide?
The IUPAC name of (2E,6E,10E)-12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N-(1-hydroxyethyl)-2,6,10-trimethyldodeca-2,6,10-trienamide (CID 139627323) is (2E,6E,10E)-12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N-(1-hydroxyethyl)-2,6,10-trimethyldodeca-2,6,10-trienamide.
What is the SMILES notation for (2E,6E,10E)-12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N-(1-hydroxyethyl)-2,6,10-trimethyldodeca-2,6,10-trienamide?
The canonical SMILES for (2E,6E,10E)-12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N-(1-hydroxyethyl)-2,6,10-trimethyldodeca-2,6,10-trienamide is COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)NC(C)O)=C(C)C1=O.
What is the InChIKey of (2E,6E,10E)-12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N-(1-hydroxyethyl)-2,6,10-trimethyldodeca-2,6,10-trienamide?
The InChIKey is QVRCSHPPFGNUID-XZIOZQPPSA-N. The full InChI is InChI=1S/C26H37NO6/c1-16(12-9-13-18(3)26(31)27-20(5)28)10-8-11-17(2)14-15-21-19(4)22(29)24(32-6)25(33-7)23(21)30/h10,13-14,20,28H,8-9,11-12,15H2,1-7H3,(H,27,31)/b16-10+,17-14+,18-13+.
What are the key properties of (2E,6E,10E)-12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N-(1-hydroxyethyl)-2,6,10-trimethyldodeca-2,6,10-trienamide?
(2E,6E,10E)-12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N-(1-hydroxyethyl)-2,6,10-trimethyldodeca-2,6,10-trienamide has a molecular weight of 459.58 g/mol, XLogP of 4.20, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,10E)-12-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N-(1-hydroxyethyl)-2,6,10-trimethyldodeca-2,6,10-trienamide is sourced from PubChem (CID 139627323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).