(2E,6E)-2,6-dimethyl-8-phenylmethoxyocta-2,6-dienoic acid

C17H22O3 — CID 66896956

IUPAC(2E,6E)-2,6-dimethyl-8-phenylmethoxyocta-2,6-dienoic acid
SMILESC/C(=C\COCc1ccccc1)CC/C=C(\C)C(=O)O
InChIInChI=1S/C17H22O3/c1-14(7-6-8-15(2)17(18)19)11-12-20-13-16-9-4-3-5-10-16/h3-5,8-11H,6-7,12-13H2,1-2H3,(H,18,19)/b14-11+,15-8+
InChIKeyFXGFYPGNFJAXLF-GGQZXFEVSA-N
MW274.36 g/mol
LogP3.96
Rot. Bonds8

About (2E,6E)-2,6-dimethyl-8-phenylmethoxyocta-2,6-dienoic acid

(2E,6E)-2,6-dimethyl-8-phenylmethoxyocta-2,6-dienoic acid (PubChem CID 66896956) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (2E,6E)-2,6-dimethyl-8-phenylmethoxyocta-2,6-dienoic acid.

Molecular Properties

Compound Name(2E,6E)-2,6-dimethyl-8-phenylmethoxyocta-2,6-dienoic acid
PubChem CID66896956
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(2E,6E)-2,6-dimethyl-8-phenylmethoxyocta-2,6-dienoic acid
SMILESC/C(=C\COCc1ccccc1)CC/C=C(\C)C(=O)O
InChIInChI=1S/C17H22O3/c1-14(7-6-8-15(2)17(18)19)11-12-20-13-16-9-4-3-5-10-16/h3-5,8-11H,6-7,12-13H2,1-2H3,(H,18,19)/b14-11+,15-8+
InChIKeyFXGFYPGNFJAXLF-GGQZXFEVSA-N
XLogP3.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2Z,6Z)-8-bromo-3,7-dimethylocta-2,6-dienoxy]methylbenzene
CID 102293653
(2E,6E,10E)-2,6,10-trimethyl-12-phenylmethoxydodeca-2,6,10-trien-1-ol
CID 11163277
(2E,6E,10E,14E)-1,1-dideuterio-2,6,10,14-tetramethyl-16-phenylmethoxyhexadeca-2,6,10,14-tetraen-1-ol
CID 11749906
[(E)-3-methylpent-2-enoxy]methylbenzene
CID 12622244
2-methyl-6-phenylmethoxyhex-2-enoic acid
CID 66912433
(E)-2-methyl-11-phenylmethoxyundec-2-enoic acid
CID 142611207
2,2-dimethyl-3-[(3E,7E,11E)-3,7,11-trimethyl-13-phenylmethoxytrideca-3,7,11-trienyl]oxirane
CID 11234877
(Z)-4-[(4-bromophenyl)methoxy]-2-methylbut-2-enoic acid
CID 82827868
3-bromobut-2-enoxymethylbenzene
CID 85427694
ethyl (E,6E)-2-methyl-6-(2-phenylmethoxyethylidene)non-2-enoate
CID 10404397
8-ethyl-2,6,10,14-tetramethyl-16-phenylmethoxyhexadeca-2,6,10,14-tetraen-1-ol
CID 91227290
2,6-dimethyl-8-phenylmethoxyocta-1,6-dien-3-ol
CID 70556140

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2,6-dimethyl-8-phenylmethoxyocta-2,6-dienoic acid?
The IUPAC name of (2E,6E)-2,6-dimethyl-8-phenylmethoxyocta-2,6-dienoic acid (CID 66896956) is (2E,6E)-2,6-dimethyl-8-phenylmethoxyocta-2,6-dienoic acid.
What is the SMILES notation for (2E,6E)-2,6-dimethyl-8-phenylmethoxyocta-2,6-dienoic acid?
The canonical SMILES for (2E,6E)-2,6-dimethyl-8-phenylmethoxyocta-2,6-dienoic acid is C/C(=C\COCc1ccccc1)CC/C=C(\C)C(=O)O.
What is the InChIKey of (2E,6E)-2,6-dimethyl-8-phenylmethoxyocta-2,6-dienoic acid?
The InChIKey is FXGFYPGNFJAXLF-GGQZXFEVSA-N. The full InChI is InChI=1S/C17H22O3/c1-14(7-6-8-15(2)17(18)19)11-12-20-13-16-9-4-3-5-10-16/h3-5,8-11H,6-7,12-13H2,1-2H3,(H,18,19)/b14-11+,15-8+.
What are the key properties of (2E,6E)-2,6-dimethyl-8-phenylmethoxyocta-2,6-dienoic acid?
(2E,6E)-2,6-dimethyl-8-phenylmethoxyocta-2,6-dienoic acid has a molecular weight of 274.36 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2,6-dimethyl-8-phenylmethoxyocta-2,6-dienoic acid is sourced from PubChem (CID 66896956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).