(4-methoxyphenyl)methyl (2E)-3,7-dimethylocta-2,6-dienoate

C18H24O3 — CID 170275325

IUPAC(4-methoxyphenyl)methyl (2E)-3,7-dimethylocta-2,6-dienoate
SMILESCOc1ccc(COC(=O)/C=C(\C)CCC=C(C)C)cc1
InChIInChI=1S/C18H24O3/c1-14(2)6-5-7-15(3)12-18(19)21-13-16-8-10-17(20-4)11-9-16/h6,8-12H,5,7,13H2,1-4H3/b15-12+
InChIKeyBGHPLUQFRGTQTC-NTCAYCPXSA-N
MW288.39 g/mol
LogP4.43
Rot. Bonds7

About (4-methoxyphenyl)methyl (2E)-3,7-dimethylocta-2,6-dienoate

(4-methoxyphenyl)methyl (2E)-3,7-dimethylocta-2,6-dienoate (PubChem CID 170275325) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (2E)-3,7-dimethylocta-2,6-dienoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (2E)-3,7-dimethylocta-2,6-dienoate
PubChem CID170275325
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name(4-methoxyphenyl)methyl (2E)-3,7-dimethylocta-2,6-dienoate
SMILESCOc1ccc(COC(=O)/C=C(\C)CCC=C(C)C)cc1
InChIInChI=1S/C18H24O3/c1-14(2)6-5-7-15(3)12-18(19)21-13-16-8-10-17(20-4)11-9-16/h6,8-12H,5,7,13H2,1-4H3/b15-12+
InChIKeyBGHPLUQFRGTQTC-NTCAYCPXSA-N
XLogP4.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.43
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'}

Analyze (4-methoxyphenyl)methyl (2E)-3,7-dimethylocta-2,6-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methylphenyl)methyl (2E)-3,7-dimethylocta-2,6-dienoate
CID 170275320
1-methoxy-4-[(3E)-2,4,8-trimethylnona-3,7-dienyl]benzene
CID 69088540
1-(4-methoxyphenyl)-5-methylhex-4-en-1-one
CID 11160278
[(2E)-3,7-dimethylocta-2,6-dienyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 5373772
ethyl 4-(4-methoxyphenyl)-3-methylbut-2-enoate
CID 54482573
(4-methoxyphenyl)methoxymethanethioic S-acid
CID 139442271
(2E)-3,7-dimethylocta-2,6-dien-1-ol;4-methoxybenzoic acid
CID 174832774
ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 5366011
ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate
CID 57102795
ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate
CID 53482566
(2Z)-3-[(4-methoxyphenyl)methoxymethyl]-7-methylocta-2,6-dienal
CID 122226267
benzyl (Z)-3-methylhex-2-enoate
CID 70913507

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (2E)-3,7-dimethylocta-2,6-dienoate?
The IUPAC name of (4-methoxyphenyl)methyl (2E)-3,7-dimethylocta-2,6-dienoate (CID 170275325) is (4-methoxyphenyl)methyl (2E)-3,7-dimethylocta-2,6-dienoate.
What is the SMILES notation for (4-methoxyphenyl)methyl (2E)-3,7-dimethylocta-2,6-dienoate?
The canonical SMILES for (4-methoxyphenyl)methyl (2E)-3,7-dimethylocta-2,6-dienoate is COc1ccc(COC(=O)/C=C(\C)CCC=C(C)C)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (2E)-3,7-dimethylocta-2,6-dienoate?
The InChIKey is BGHPLUQFRGTQTC-NTCAYCPXSA-N. The full InChI is InChI=1S/C18H24O3/c1-14(2)6-5-7-15(3)12-18(19)21-13-16-8-10-17(20-4)11-9-16/h6,8-12H,5,7,13H2,1-4H3/b15-12+.
What are the key properties of (4-methoxyphenyl)methyl (2E)-3,7-dimethylocta-2,6-dienoate?
(4-methoxyphenyl)methyl (2E)-3,7-dimethylocta-2,6-dienoate has a molecular weight of 288.39 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (2E)-3,7-dimethylocta-2,6-dienoate is sourced from PubChem (CID 170275325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).