3-methoxy-4-[(3E)-6-methylhepta-3,5-dien-2-yl]benzoic acid

C16H20O3 — CID 10445326

IUPAC3-methoxy-4-[(3E)-6-methylhepta-3,5-dien-2-yl]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1C(C)/C=C/C=C(C)C
InChIInChI=1S/C16H20O3/c1-11(2)6-5-7-12(3)14-9-8-13(16(17)18)10-15(14)19-4/h5-10,12H,1-4H3,(H,17,18)/b7-5+
InChIKeyYEIOFTMZKDEMAB-FNORWQNLSA-N
MW260.33 g/mol
LogP4.02
Rot. Bonds5

About 3-methoxy-4-[(3E)-6-methylhepta-3,5-dien-2-yl]benzoic acid

3-methoxy-4-[(3E)-6-methylhepta-3,5-dien-2-yl]benzoic acid (PubChem CID 10445326) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-methoxy-4-[(3E)-6-methylhepta-3,5-dien-2-yl]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[(3E)-6-methylhepta-3,5-dien-2-yl]benzoic acid
PubChem CID10445326
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name3-methoxy-4-[(3E)-6-methylhepta-3,5-dien-2-yl]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1C(C)/C=C/C=C(C)C
InChIInChI=1S/C16H20O3/c1-11(2)6-5-7-12(3)14-9-8-13(16(17)18)10-15(14)19-4/h5-10,12H,1-4H3,(H,17,18)/b7-5+
InChIKeyYEIOFTMZKDEMAB-FNORWQNLSA-N
XLogP4.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(3E)-6-methylhepta-3,5-dien-2-yl]benzoic acid?
The IUPAC name of 3-methoxy-4-[(3E)-6-methylhepta-3,5-dien-2-yl]benzoic acid (CID 10445326) is 3-methoxy-4-[(3E)-6-methylhepta-3,5-dien-2-yl]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[(3E)-6-methylhepta-3,5-dien-2-yl]benzoic acid?
The canonical SMILES for 3-methoxy-4-[(3E)-6-methylhepta-3,5-dien-2-yl]benzoic acid is COc1cc(C(=O)O)ccc1C(C)/C=C/C=C(C)C.
What is the InChIKey of 3-methoxy-4-[(3E)-6-methylhepta-3,5-dien-2-yl]benzoic acid?
The InChIKey is YEIOFTMZKDEMAB-FNORWQNLSA-N. The full InChI is InChI=1S/C16H20O3/c1-11(2)6-5-7-12(3)14-9-8-13(16(17)18)10-15(14)19-4/h5-10,12H,1-4H3,(H,17,18)/b7-5+.
What are the key properties of 3-methoxy-4-[(3E)-6-methylhepta-3,5-dien-2-yl]benzoic acid?
3-methoxy-4-[(3E)-6-methylhepta-3,5-dien-2-yl]benzoic acid has a molecular weight of 260.33 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(3E)-6-methylhepta-3,5-dien-2-yl]benzoic acid is sourced from PubChem (CID 10445326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).