2-methylbutyl 4-iodobenzoate

C12H15IO2 — CID 71343005

IUPAC2-methylbutyl 4-iodobenzoate
SMILESCCC(C)COC(=O)c1ccc(I)cc1
InChIInChI=1S/C12H15IO2/c1-3-9(2)8-15-12(14)10-4-6-11(13)7-5-10/h4-7,9H,3,8H2,1-2H3
InChIKeyVPNXAGWOPCUPFP-UHFFFAOYSA-N
MW318.15 g/mol
LogP3.49
Rot. Bonds4

About 2-methylbutyl 4-iodobenzoate

2-methylbutyl 4-iodobenzoate (PubChem CID 71343005) has the molecular formula C12H15IO2 and a molecular weight of 318.15 g/mol. Its IUPAC name is 2-methylbutyl 4-iodobenzoate.

Molecular Properties

Compound Name2-methylbutyl 4-iodobenzoate
PubChem CID71343005
Molecular FormulaC12H15IO2
Molecular Weight318.15 g/mol
Exact Mass318.01
IUPAC Name2-methylbutyl 4-iodobenzoate
SMILESCCC(C)COC(=O)c1ccc(I)cc1
InChIInChI=1S/C12H15IO2/c1-3-9(2)8-15-12(14)10-4-6-11(13)7-5-10/h4-7,9H,3,8H2,1-2H3
InChIKeyVPNXAGWOPCUPFP-UHFFFAOYSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.15
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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[(2S)-2-methylbutyl] 4-(bromomethyl)benzoate
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2-methylbutyl naphthalene-2-carboxylate
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[(2S)-2-methylbutyl] 3-fluoro-4-hydroxybenzoate
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[(2S)-2-methylbutyl] 6-hydroxynaphthalene-2-carboxylate
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2-methylbutyl 4-(4-octylphenyl)benzoate
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[4-[4-(2-methylbutoxycarbonyl)phenoxy]carbonylphenyl] 4-prop-1-ynylbenzoate
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[(2S)-2-methylbutyl] 4-[(2R,3S)-2,3-diphenylcyclopropanecarbonyl]benzoate
CID 11177407
2-[4-(2-methylbutoxy)benzoyl]oxypropyl 4-(2-methylbutoxy)benzoate
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CID 86030946

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl 4-iodobenzoate?
The IUPAC name of 2-methylbutyl 4-iodobenzoate (CID 71343005) is 2-methylbutyl 4-iodobenzoate.
What is the SMILES notation for 2-methylbutyl 4-iodobenzoate?
The canonical SMILES for 2-methylbutyl 4-iodobenzoate is CCC(C)COC(=O)c1ccc(I)cc1.
What is the InChIKey of 2-methylbutyl 4-iodobenzoate?
The InChIKey is VPNXAGWOPCUPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IO2/c1-3-9(2)8-15-12(14)10-4-6-11(13)7-5-10/h4-7,9H,3,8H2,1-2H3.
What are the key properties of 2-methylbutyl 4-iodobenzoate?
2-methylbutyl 4-iodobenzoate has a molecular weight of 318.15 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl 4-iodobenzoate is sourced from PubChem (CID 71343005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).