benzyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate

C23H34O3 — CID 88845415

IUPACbenzyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCOC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)OCc1ccccc1
InChIInChI=1S/C23H34O3/c1-19(13-10-16-23(3,4)25-5)11-9-12-20(2)17-22(24)26-18-21-14-7-6-8-15-21/h6-9,12,14-15,17,19H,10-11,13,16,18H2,1-5H3/b12-9+,20-17+
InChIKeyBJJAWYJUVINTDI-ORNQDVSDSA-N
MW358.52 g/mol
LogP5.85
Rot. Bonds11

About benzyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate

benzyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate (PubChem CID 88845415) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is benzyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate.

Molecular Properties

Compound Namebenzyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
PubChem CID88845415
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Namebenzyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCOC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)OCc1ccccc1
InChIInChI=1S/C23H34O3/c1-19(13-10-16-23(3,4)25-5)11-9-12-20(2)17-22(24)26-18-21-14-7-6-8-15-21/h6-9,12,14-15,17,19H,10-11,13,16,18H2,1-5H3/b12-9+,20-17+
InChIKeyBJJAWYJUVINTDI-ORNQDVSDSA-N
XLogP5.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 22235072
1-methyl-4-propan-2-ylbenzene;propan-2-yl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 160907499
1-O,1-O-dibenzyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 164679144
ethyl (4E)-10,11-dibromo-3,7,11-trimethyldodeca-2,4-dienoate
CID 161085246
benzyl (E)-3,5-dimethoxy-5-phenylpent-2-enoate
CID 71723279
methyl (2E,4E)-3,7,10,11-tetramethyldodeca-2,4-dienoate
CID 21437627
benzyl (E)-3-chlorobut-2-enoate
CID 122382753
benzyl (Z)-3-acetamidobut-2-enoate
CID 11031773
benzyl 3-methylpent-2-enoate
CID 123956810
4-O-benzyl 1-O,1-O-diethyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 164677570
4-(3-methoxy-3-methylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103033885
benzyl (Z)-3-(dimethylamino)but-2-enoate
CID 139616986

Frequently Asked Questions

What is the IUPAC name of benzyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
The IUPAC name of benzyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate (CID 88845415) is benzyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate.
What is the SMILES notation for benzyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
The canonical SMILES for benzyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate is COC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
The InChIKey is BJJAWYJUVINTDI-ORNQDVSDSA-N. The full InChI is InChI=1S/C23H34O3/c1-19(13-10-16-23(3,4)25-5)11-9-12-20(2)17-22(24)26-18-21-14-7-6-8-15-21/h6-9,12,14-15,17,19H,10-11,13,16,18H2,1-5H3/b12-9+,20-17+.
What are the key properties of benzyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
benzyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate has a molecular weight of 358.52 g/mol, XLogP of 5.85, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate is sourced from PubChem (CID 88845415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).