ethyl (2E,6Z,10E)-4-(dimethylamino)-6,10-dimethyl-12-phenylmethoxydodeca-2,6,10-trienoate

C25H37NO3 — CID 15664331

IUPACethyl (2E,6Z,10E)-4-(dimethylamino)-6,10-dimethyl-12-phenylmethoxydodeca-2,6,10-trienoate
SMILESCCOC(=O)/C=C/C(C/C(C)=C\CC/C(C)=C/COCc1ccccc1)N(C)C
InChIInChI=1S/C25H37NO3/c1-6-29-25(27)16-15-24(26(4)5)19-22(3)12-10-11-21(2)17-18-28-20-23-13-8-7-9-14-23/h7-9,12-17,24H,6,10-11,18-20H2,1-5H3/b16-15+,21-17+,22-12-
InChIKeyLBBLGOQSFXIGAN-VRZCKWMVSA-N
MW399.58 g/mol
LogP5.32
Rot. Bonds13

About ethyl (2E,6Z,10E)-4-(dimethylamino)-6,10-dimethyl-12-phenylmethoxydodeca-2,6,10-trienoate

ethyl (2E,6Z,10E)-4-(dimethylamino)-6,10-dimethyl-12-phenylmethoxydodeca-2,6,10-trienoate (PubChem CID 15664331) has the molecular formula C25H37NO3 and a molecular weight of 399.58 g/mol. Its IUPAC name is ethyl (2E,6Z,10E)-4-(dimethylamino)-6,10-dimethyl-12-phenylmethoxydodeca-2,6,10-trienoate.

Molecular Properties

Compound Nameethyl (2E,6Z,10E)-4-(dimethylamino)-6,10-dimethyl-12-phenylmethoxydodeca-2,6,10-trienoate
PubChem CID15664331
Molecular FormulaC25H37NO3
Molecular Weight399.58 g/mol
Exact Mass399.28
IUPAC Nameethyl (2E,6Z,10E)-4-(dimethylamino)-6,10-dimethyl-12-phenylmethoxydodeca-2,6,10-trienoate
SMILESCCOC(=O)/C=C/C(C/C(C)=C\CC/C(C)=C/COCc1ccccc1)N(C)C
InChIInChI=1S/C25H37NO3/c1-6-29-25(27)16-15-24(26(4)5)19-22(3)12-10-11-21(2)17-18-28-20-23-13-8-7-9-14-23/h7-9,12-17,24H,6,10-11,18-20H2,1-5H3/b16-15+,21-17+,22-12-
InChIKeyLBBLGOQSFXIGAN-VRZCKWMVSA-N
XLogP5.32
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2E,6Z,10E)-4-(dimethylamino)-6,10-dimethyl-12-phenylmethoxydodeca-2,6,10-trienoate with MolForge

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Related Compounds

(2E,6E)-2,6-dimethyl-8-phenylmethoxyocta-2,6-dienoic acid
CID 66896956
(2E,6E,10E)-2,6,10-trimethyl-12-phenylmethoxydodeca-2,6,10-trien-1-ol
CID 11163277
ethyl (2E,6Z)-8-phenylmethoxyocta-2,6-dienoate
CID 10084732
[(2Z,6Z)-8-bromo-3,7-dimethylocta-2,6-dienoxy]methylbenzene
CID 102293653
8-ethyl-2,6,10,14-tetramethyl-16-phenylmethoxyhexadeca-2,6,10,14-tetraen-1-ol
CID 91227290
ethyl (Z,4R)-4-methyl-5-phenylmethoxypent-2-enoate
CID 11253675
ethyl (2Z,4E)-6-phenylmethoxyhexa-2,4-dienoate
CID 11499739
(2E,6E,10E,14E)-1,1-dideuterio-2,6,10,14-tetramethyl-16-phenylmethoxyhexadeca-2,6,10,14-tetraen-1-ol
CID 11749906
diethyl 2-(dimethylamino)-2-[(E)-2-methyl-4-phenylmethoxybut-2-enyl]propanedioate
CID 24799011
[(E)-3-methylpent-2-enoxy]methylbenzene
CID 12622244
[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyl-1-phenylmethoxytetracosa-2,6,10,14,18,22-hexaen-9-yl]sulfanylbenzene
CID 10531991
ethyl (E)-4-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]but-2-enoate
CID 171060040

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,6Z,10E)-4-(dimethylamino)-6,10-dimethyl-12-phenylmethoxydodeca-2,6,10-trienoate?
The IUPAC name of ethyl (2E,6Z,10E)-4-(dimethylamino)-6,10-dimethyl-12-phenylmethoxydodeca-2,6,10-trienoate (CID 15664331) is ethyl (2E,6Z,10E)-4-(dimethylamino)-6,10-dimethyl-12-phenylmethoxydodeca-2,6,10-trienoate.
What is the SMILES notation for ethyl (2E,6Z,10E)-4-(dimethylamino)-6,10-dimethyl-12-phenylmethoxydodeca-2,6,10-trienoate?
The canonical SMILES for ethyl (2E,6Z,10E)-4-(dimethylamino)-6,10-dimethyl-12-phenylmethoxydodeca-2,6,10-trienoate is CCOC(=O)/C=C/C(C/C(C)=C\CC/C(C)=C/COCc1ccccc1)N(C)C.
What is the InChIKey of ethyl (2E,6Z,10E)-4-(dimethylamino)-6,10-dimethyl-12-phenylmethoxydodeca-2,6,10-trienoate?
The InChIKey is LBBLGOQSFXIGAN-VRZCKWMVSA-N. The full InChI is InChI=1S/C25H37NO3/c1-6-29-25(27)16-15-24(26(4)5)19-22(3)12-10-11-21(2)17-18-28-20-23-13-8-7-9-14-23/h7-9,12-17,24H,6,10-11,18-20H2,1-5H3/b16-15+,21-17+,22-12-.
What are the key properties of ethyl (2E,6Z,10E)-4-(dimethylamino)-6,10-dimethyl-12-phenylmethoxydodeca-2,6,10-trienoate?
ethyl (2E,6Z,10E)-4-(dimethylamino)-6,10-dimethyl-12-phenylmethoxydodeca-2,6,10-trienoate has a molecular weight of 399.58 g/mol, XLogP of 5.32, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,6Z,10E)-4-(dimethylamino)-6,10-dimethyl-12-phenylmethoxydodeca-2,6,10-trienoate is sourced from PubChem (CID 15664331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).