5-(3-iodo-2-methylphenyl)pent-4-enoic acid

C12H13IO2 — CID 171372585

IUPAC5-(3-iodo-2-methylphenyl)pent-4-enoic acid
SMILESCc1c(I)cccc1C=CCCC(=O)O
InChIInChI=1S/C12H13IO2/c1-9-10(6-4-7-11(9)13)5-2-3-8-12(14)15/h2,4-7H,3,8H2,1H3,(H,14,15)
InChIKeyLUGMAGZNBBILKQ-UHFFFAOYSA-N
MW316.14 g/mol
LogP3.48
Rot. Bonds4

About 5-(3-iodo-2-methylphenyl)pent-4-enoic acid

5-(3-iodo-2-methylphenyl)pent-4-enoic acid (PubChem CID 171372585) has the molecular formula C12H13IO2 and a molecular weight of 316.14 g/mol. Its IUPAC name is 5-(3-iodo-2-methylphenyl)pent-4-enoic acid.

Molecular Properties

Compound Name5-(3-iodo-2-methylphenyl)pent-4-enoic acid
PubChem CID171372585
Molecular FormulaC12H13IO2
Molecular Weight316.14 g/mol
Exact Mass316.00
IUPAC Name5-(3-iodo-2-methylphenyl)pent-4-enoic acid
SMILESCc1c(I)cccc1C=CCCC(=O)O
InChIInChI=1S/C12H13IO2/c1-9-10(6-4-7-11(9)13)5-2-3-8-12(14)15/h2,4-7H,3,8H2,1H3,(H,14,15)
InChIKeyLUGMAGZNBBILKQ-UHFFFAOYSA-N
XLogP3.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-5-(2-methylphenyl)pent-4-enoic acid
CID 124649897
(E)-5-(2,5-dimethylphenyl)pent-4-enoic acid
CID 82076937
5-(2,5-dimethylphenyl)pent-4-enoic acid
CID 171372505
(Z)-7-(2-methylphenyl)hept-6-enoic acid
CID 175666421
(E)-5-phenylpent-4-enoic acid
CID 5370650
5-(5-methylfuran-2-yl)pent-4-enoic acid
CID 68523915
3-(4-acetamidobut-1-enyl)-2-methylbenzoic acid
CID 170488958
5-[3-(trifluoromethyl)phenyl]pent-4-enoic acid
CID 171372447
(E)-5-(2,3,4-trimethoxyphenyl)pent-4-enoic acid
CID 86665806
5-(3-chlorophenyl)pent-4-enoic acid
CID 72993428
(E)-19-(2-hydroxyphenyl)nonadec-18-enoic acid
CID 58721548
3-(4-chlorobut-1-enyl)-2-methylphenol
CID 154254910

Frequently Asked Questions

What is the IUPAC name of 5-(3-iodo-2-methylphenyl)pent-4-enoic acid?
The IUPAC name of 5-(3-iodo-2-methylphenyl)pent-4-enoic acid (CID 171372585) is 5-(3-iodo-2-methylphenyl)pent-4-enoic acid.
What is the SMILES notation for 5-(3-iodo-2-methylphenyl)pent-4-enoic acid?
The canonical SMILES for 5-(3-iodo-2-methylphenyl)pent-4-enoic acid is Cc1c(I)cccc1C=CCCC(=O)O.
What is the InChIKey of 5-(3-iodo-2-methylphenyl)pent-4-enoic acid?
The InChIKey is LUGMAGZNBBILKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IO2/c1-9-10(6-4-7-11(9)13)5-2-3-8-12(14)15/h2,4-7H,3,8H2,1H3,(H,14,15).
What are the key properties of 5-(3-iodo-2-methylphenyl)pent-4-enoic acid?
5-(3-iodo-2-methylphenyl)pent-4-enoic acid has a molecular weight of 316.14 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-iodo-2-methylphenyl)pent-4-enoic acid is sourced from PubChem (CID 171372585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).