(E)-2-methyl-9-phenoxynon-2-enoic acid

C16H22O3 — CID 118914903

IUPAC(E)-2-methyl-9-phenoxynon-2-enoic acid
SMILESC/C(=C\CCCCCCOc1ccccc1)C(=O)O
InChIInChI=1S/C16H22O3/c1-14(16(17)18)10-6-3-2-4-9-13-19-15-11-7-5-8-12-15/h5,7-8,10-12H,2-4,6,9,13H2,1H3,(H,17,18)/b14-10+
InChIKeyJCACQWYHWWZGRY-GXDHUFHOSA-N
MW262.35 g/mol
LogP4.05
Rot. Bonds9

About (E)-2-methyl-9-phenoxynon-2-enoic acid

(E)-2-methyl-9-phenoxynon-2-enoic acid (PubChem CID 118914903) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (E)-2-methyl-9-phenoxynon-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-9-phenoxynon-2-enoic acid
PubChem CID118914903
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(E)-2-methyl-9-phenoxynon-2-enoic acid
SMILESC/C(=C\CCCCCCOc1ccccc1)C(=O)O
InChIInChI=1S/C16H22O3/c1-14(16(17)18)10-6-3-2-4-9-13-19-15-11-7-5-8-12-15/h5,7-8,10-12H,2-4,6,9,13H2,1H3,(H,17,18)/b14-10+
InChIKeyJCACQWYHWWZGRY-GXDHUFHOSA-N
XLogP4.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-(2-methyl-5-phenoxypent-2-enoyl)oxypent-2-enoic acid
CID 91283637
4-[[4-(8-carboxynon-7-enoxy)phenyl]diazenyl]benzoic acid
CID 173048561
(E)-2-methyl-8-phenyloct-2-enoic acid
CID 66912442
2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289
2-methyl-5-phenoxypent-2-enamide
CID 135224493
2-phenoxyethyl (E)-2-methyl-5-phenoxypent-2-enoate
CID 176610982
2-methyl-6-phenylmethoxyhex-2-enoic acid
CID 66912433
2-methyl-9-naphthalen-2-ylsulfanylnon-2-enoic acid
CID 155672864
phenyl 2-methyltetradec-2-eneperoxoate
CID 175701959
acetic acid;butoxybenzene
CID 162338086
9-phenoxynonanoic acid
CID 15887638
(Z)-2-methylnon-2-enoic acid
CID 19098031

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-9-phenoxynon-2-enoic acid?
The IUPAC name of (E)-2-methyl-9-phenoxynon-2-enoic acid (CID 118914903) is (E)-2-methyl-9-phenoxynon-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-9-phenoxynon-2-enoic acid?
The canonical SMILES for (E)-2-methyl-9-phenoxynon-2-enoic acid is C/C(=C\CCCCCCOc1ccccc1)C(=O)O.
What is the InChIKey of (E)-2-methyl-9-phenoxynon-2-enoic acid?
The InChIKey is JCACQWYHWWZGRY-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H22O3/c1-14(16(17)18)10-6-3-2-4-9-13-19-15-11-7-5-8-12-15/h5,7-8,10-12H,2-4,6,9,13H2,1H3,(H,17,18)/b14-10+.
What are the key properties of (E)-2-methyl-9-phenoxynon-2-enoic acid?
(E)-2-methyl-9-phenoxynon-2-enoic acid has a molecular weight of 262.35 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-9-phenoxynon-2-enoic acid is sourced from PubChem (CID 118914903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).