(E)-3-iodo-5-phenylmethoxypent-3-enoic acid

C12H13IO3 — CID 134967985

IUPAC(E)-3-iodo-5-phenylmethoxypent-3-enoic acid
SMILESO=C(O)C/C(I)=C\COCc1ccccc1
InChIInChI=1S/C12H13IO3/c13-11(8-12(14)15)6-7-16-9-10-4-2-1-3-5-10/h1-6H,7-9H2,(H,14,15)/b11-6+
InChIKeyOQFKSZGCRIRNIX-IZZDOVSWSA-N
MW332.14 g/mol
LogP3.00
Rot. Bonds6

About (E)-3-iodo-5-phenylmethoxypent-3-enoic acid

(E)-3-iodo-5-phenylmethoxypent-3-enoic acid (PubChem CID 134967985) has the molecular formula C12H13IO3 and a molecular weight of 332.14 g/mol. Its IUPAC name is (E)-3-iodo-5-phenylmethoxypent-3-enoic acid.

Molecular Properties

Compound Name(E)-3-iodo-5-phenylmethoxypent-3-enoic acid
PubChem CID134967985
Molecular FormulaC12H13IO3
Molecular Weight332.14 g/mol
Exact Mass331.99
IUPAC Name(E)-3-iodo-5-phenylmethoxypent-3-enoic acid
SMILESO=C(O)C/C(I)=C\COCc1ccccc1
InChIInChI=1S/C12H13IO3/c13-11(8-12(14)15)6-7-16-9-10-4-2-1-3-5-10/h1-6H,7-9H2,(H,14,15)/b11-6+
InChIKeyOQFKSZGCRIRNIX-IZZDOVSWSA-N
XLogP3.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 174340205
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[(E)-3-bromo-3-fluoroprop-2-enoxy]methylbenzene
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3-bromobut-2-enoxymethylbenzene
CID 85427694
methyl (2E,4Z)-4-(hydroxymethyl)-6-phenylmethoxyhexa-2,4-dienoate
CID 11097355
[(E)-3-methylpent-2-enoxy]methylbenzene
CID 12622244
(E)-5-phenylmethoxypent-3-en-2-one
CID 11095410
acetic acid;phenylmethoxymethylbenzene
CID 175214238
sodium;hydride;2-phenylmethoxyacetic acid
CID 174345523
[(E)-4-iodobut-2-enoxy]methylbenzene
CID 11055319
(2E,6E)-2,6-dimethyl-8-phenylmethoxyocta-2,6-dienoic acid
CID 66896956
2-(phenylmethoxymethoxyamino)acetic acid
CID 20725030

Frequently Asked Questions

What is the IUPAC name of (E)-3-iodo-5-phenylmethoxypent-3-enoic acid?
The IUPAC name of (E)-3-iodo-5-phenylmethoxypent-3-enoic acid (CID 134967985) is (E)-3-iodo-5-phenylmethoxypent-3-enoic acid.
What is the SMILES notation for (E)-3-iodo-5-phenylmethoxypent-3-enoic acid?
The canonical SMILES for (E)-3-iodo-5-phenylmethoxypent-3-enoic acid is O=C(O)C/C(I)=C\COCc1ccccc1.
What is the InChIKey of (E)-3-iodo-5-phenylmethoxypent-3-enoic acid?
The InChIKey is OQFKSZGCRIRNIX-IZZDOVSWSA-N. The full InChI is InChI=1S/C12H13IO3/c13-11(8-12(14)15)6-7-16-9-10-4-2-1-3-5-10/h1-6H,7-9H2,(H,14,15)/b11-6+.
What are the key properties of (E)-3-iodo-5-phenylmethoxypent-3-enoic acid?
(E)-3-iodo-5-phenylmethoxypent-3-enoic acid has a molecular weight of 332.14 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-iodo-5-phenylmethoxypent-3-enoic acid is sourced from PubChem (CID 134967985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).