[(1S,2E,6Z)-1-deuterio-3,7,11-trimethyldodeca-2,6,10-trienyl] (2S)-2-methoxy-2-naphthalen-1-ylpropanoate

C29H38O3 — CID 119080188

IUPAC[(1S,2E,6Z)-1-deuterio-3,7,11-trimethyldodeca-2,6,10-trienyl] (2S)-2-methoxy-2-naphthalen-1-ylpropanoate
SMILES[2H][C@@H](/C=C(\C)CC/C=C(/C)CCC=C(C)C)OC(=O)[C@@](C)(OC)c1cccc2ccccc12
InChIInChI=1S/C29H38O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)20-21-32-28(30)29(5,31-6)27-19-11-17-25-16-7-8-18-26(25)27/h7-8,11-12,14,16-20H,9-10,13,15,21H2,1-6H3/b23-14-,24-20+/t29-/m0/s1/i21D/t21-,29-
InChIKeyFRJISJCTFRXJHZ-KBXALDLESA-N
MW435.63 g/mol
LogP7.66
Rot. Bonds11

About [(1S,2E,6Z)-1-deuterio-3,7,11-trimethyldodeca-2,6,10-trienyl] (2S)-2-methoxy-2-naphthalen-1-ylpropanoate

[(1S,2E,6Z)-1-deuterio-3,7,11-trimethyldodeca-2,6,10-trienyl] (2S)-2-methoxy-2-naphthalen-1-ylpropanoate (PubChem CID 119080188) has the molecular formula C29H38O3 and a molecular weight of 435.63 g/mol. Its IUPAC name is [(1S,2E,6Z)-1-deuterio-3,7,11-trimethyldodeca-2,6,10-trienyl] (2S)-2-methoxy-2-naphthalen-1-ylpropanoate.

Molecular Properties

Compound Name[(1S,2E,6Z)-1-deuterio-3,7,11-trimethyldodeca-2,6,10-trienyl] (2S)-2-methoxy-2-naphthalen-1-ylpropanoate
PubChem CID119080188
Molecular FormulaC29H38O3
Molecular Weight435.63 g/mol
Exact Mass435.29
IUPAC Name[(1S,2E,6Z)-1-deuterio-3,7,11-trimethyldodeca-2,6,10-trienyl] (2S)-2-methoxy-2-naphthalen-1-ylpropanoate
SMILES[2H][C@@H](/C=C(\C)CC/C=C(/C)CCC=C(C)C)OC(=O)[C@@](C)(OC)c1cccc2ccccc12
InChIInChI=1S/C29H38O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)20-21-32-28(30)29(5,31-6)27-19-11-17-25-16-7-8-18-26(25)27/h7-8,11-12,14,16-20H,9-10,13,15,21H2,1-6H3/b23-14-,24-20+/t29-/m0/s1/i21D/t21-,29-
InChIKeyFRJISJCTFRXJHZ-KBXALDLESA-N
XLogP7.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.63
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloroethyl 2-methoxy-2-naphthalen-1-ylpropanoate
CID 67769540
[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] naphthalene-1-carboxylate
CID 67644130
[(2-chlorophenyl)-phenylmethyl] (2S)-2-methoxy-2-naphthalen-1-ylpropanoate
CID 102381389
2,3-dimethyl-3-naphthalen-1-ylbutan-2-ol
CID 140553457
2-oxononadecan-10-yl (2S)-2-methoxy-2-naphthalen-1-ylpropanoate
CID 102393098
[(4S)-dec-1-yn-4-yl] (2R)-2-methoxy-2-naphthalen-1-ylpropanoate
CID 101437820
(12R)-12-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyoctadecanoic acid
CID 101471350
2,10-dimethyl-2,10-dinaphthalen-1-ylundeca-4,7-dien-6-one
CID 139998268
[(3S,6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienyl] 2-phenylacetate
CID 11739851
ethyl (4E)-2-hydroxy-5,9-dimethyl-2-phenyldeca-4,8-dienoate
CID 102457391
methyl (2R)-2-[(1R)-1-hydroxy-1-naphthalen-1-ylethyl]but-3-enoate
CID 101424869
ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate
CID 57102795

Frequently Asked Questions

What is the IUPAC name of [(1S,2E,6Z)-1-deuterio-3,7,11-trimethyldodeca-2,6,10-trienyl] (2S)-2-methoxy-2-naphthalen-1-ylpropanoate?
The IUPAC name of [(1S,2E,6Z)-1-deuterio-3,7,11-trimethyldodeca-2,6,10-trienyl] (2S)-2-methoxy-2-naphthalen-1-ylpropanoate (CID 119080188) is [(1S,2E,6Z)-1-deuterio-3,7,11-trimethyldodeca-2,6,10-trienyl] (2S)-2-methoxy-2-naphthalen-1-ylpropanoate.
What is the SMILES notation for [(1S,2E,6Z)-1-deuterio-3,7,11-trimethyldodeca-2,6,10-trienyl] (2S)-2-methoxy-2-naphthalen-1-ylpropanoate?
The canonical SMILES for [(1S,2E,6Z)-1-deuterio-3,7,11-trimethyldodeca-2,6,10-trienyl] (2S)-2-methoxy-2-naphthalen-1-ylpropanoate is [2H][C@@H](/C=C(\C)CC/C=C(/C)CCC=C(C)C)OC(=O)[C@@](C)(OC)c1cccc2ccccc12.
What is the InChIKey of [(1S,2E,6Z)-1-deuterio-3,7,11-trimethyldodeca-2,6,10-trienyl] (2S)-2-methoxy-2-naphthalen-1-ylpropanoate?
The InChIKey is FRJISJCTFRXJHZ-KBXALDLESA-N. The full InChI is InChI=1S/C29H38O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)20-21-32-28(30)29(5,31-6)27-19-11-17-25-16-7-8-18-26(25)27/h7-8,11-12,14,16-20H,9-10,13,15,21H2,1-6H3/b23-14-,24-20+/t29-/m0/s1/i21D/t21-,29-.
What are the key properties of [(1S,2E,6Z)-1-deuterio-3,7,11-trimethyldodeca-2,6,10-trienyl] (2S)-2-methoxy-2-naphthalen-1-ylpropanoate?
[(1S,2E,6Z)-1-deuterio-3,7,11-trimethyldodeca-2,6,10-trienyl] (2S)-2-methoxy-2-naphthalen-1-ylpropanoate has a molecular weight of 435.63 g/mol, XLogP of 7.66, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2E,6Z)-1-deuterio-3,7,11-trimethyldodeca-2,6,10-trienyl] (2S)-2-methoxy-2-naphthalen-1-ylpropanoate is sourced from PubChem (CID 119080188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).