4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid

C17H22O3 — CID 54274018

IUPAC4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid
SMILESCC(C)=CCCC(C)=CCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H22O3/c1-13(2)5-4-6-14(3)11-12-20-16-9-7-15(8-10-16)17(18)19/h5,7-11H,4,6,12H2,1-3H3,(H,18,19)
InChIKeyRMDHZUUXNBGDEM-UHFFFAOYSA-N
MW274.36 g/mol
LogP4.46
Rot. Bonds7

About 4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid

4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid (PubChem CID 54274018) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid.

Molecular Properties

Compound Name4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid
PubChem CID54274018
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid
SMILESCC(C)=CCCC(C)=CCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H22O3/c1-13(2)5-4-6-14(3)11-12-20-16-9-7-15(8-10-16)17(18)19/h5,7-11H,4,6,12H2,1-3H3,(H,18,19)
InChIKeyRMDHZUUXNBGDEM-UHFFFAOYSA-N
XLogP4.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]benzene
CID 5383734
3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-oxopropanoic acid
CID 67490782
(2E)-3,7-dimethylocta-2,6-dien-1-ol;4-methoxybenzoic acid
CID 174832774
4-(3,7-dimethylocta-2,6-dienoxy)-3-methoxybenzoic acid
CID 54425440
4-(3,7-dimethylocta-2,6-dienoxy)-2-hydroxybenzoic acid
CID 54278748
1-(3,7-dimethylocta-2,6-dienoxy)-4-ethylbenzene
CID 54241821
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzoic acid;4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-N-[2-[(5-methoxy-2-pyridinyl)sulfanyl]ethyl]benzamide
CID 70191866
4-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]prop-1-enyl]benzoic acid
CID 19985594
N-[1,3-bis(ethylamino)propan-2-yl]-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzamide
CID 10431179
6-(3,7-dimethylocta-2,6-dienoxy)-1-benzofuran-2-carboxylic acid
CID 54108801
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoic acid;ethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoate
CID 159377636
ethyl (Z)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-methylprop-2-enoate
CID 168749356

Frequently Asked Questions

What is the IUPAC name of 4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid?
The IUPAC name of 4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid (CID 54274018) is 4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid.
What is the SMILES notation for 4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid?
The canonical SMILES for 4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid is CC(C)=CCCC(C)=CCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid?
The InChIKey is RMDHZUUXNBGDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-13(2)5-4-6-14(3)11-12-20-16-9-7-15(8-10-16)17(18)19/h5,7-11H,4,6,12H2,1-3H3,(H,18,19).
What are the key properties of 4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid?
4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid has a molecular weight of 274.36 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid is sourced from PubChem (CID 54274018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).