4-butoxybenzoic acid;(2S)-oxolane-2-carboxylic acid

C16H22O6 — CID 70198065

IUPAC4-butoxybenzoic acid;(2S)-oxolane-2-carboxylic acid
SMILESCCCCOc1ccc(C(=O)O)cc1.O=C(O)[C@@H]1CCCO1
InChIInChI=1S/C11H14O3.C5H8O3/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13;6-5(7)4-2-1-3-8-4/h4-7H,2-3,8H2,1H3,(H,12,13);4H,1-3H2,(H,6,7)/t;4-/m.0/s1
InChIKeyKFGJJFJNQWUMMQ-VWMHFEHESA-N
MW310.35 g/mol
LogP2.81
Rot. Bonds6

About 4-butoxybenzoic acid;(2S)-oxolane-2-carboxylic acid

4-butoxybenzoic acid;(2S)-oxolane-2-carboxylic acid (PubChem CID 70198065) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is 4-butoxybenzoic acid;(2S)-oxolane-2-carboxylic acid.

Molecular Properties

Compound Name4-butoxybenzoic acid;(2S)-oxolane-2-carboxylic acid
PubChem CID70198065
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name4-butoxybenzoic acid;(2S)-oxolane-2-carboxylic acid
SMILESCCCCOc1ccc(C(=O)O)cc1.O=C(O)[C@@H]1CCCO1
InChIInChI=1S/C11H14O3.C5H8O3/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13;6-5(7)4-2-1-3-8-4/h4-7H,2-3,8H2,1H3,(H,12,13);4H,1-3H2,(H,6,7)/t;4-/m.0/s1
InChIKeyKFGJJFJNQWUMMQ-VWMHFEHESA-N
XLogP2.81
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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4-[2-(oxolan-2-ylmethoxy)ethoxy]benzoic acid
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[4-(4-decoxybenzoyl)phenyl] [(2R)-oxolan-2-yl] carbonate
CID 67902829
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CID 22681784
4-[3-(2-ethylcyclohexyl)propoxy]benzoic acid
CID 57244924
4-[6-(oxolan-2-ylmethylamino)hexoxy]benzoic acid
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CID 82183436

Frequently Asked Questions

What is the IUPAC name of 4-butoxybenzoic acid;(2S)-oxolane-2-carboxylic acid?
The IUPAC name of 4-butoxybenzoic acid;(2S)-oxolane-2-carboxylic acid (CID 70198065) is 4-butoxybenzoic acid;(2S)-oxolane-2-carboxylic acid.
What is the SMILES notation for 4-butoxybenzoic acid;(2S)-oxolane-2-carboxylic acid?
The canonical SMILES for 4-butoxybenzoic acid;(2S)-oxolane-2-carboxylic acid is CCCCOc1ccc(C(=O)O)cc1.O=C(O)[C@@H]1CCCO1.
What is the InChIKey of 4-butoxybenzoic acid;(2S)-oxolane-2-carboxylic acid?
The InChIKey is KFGJJFJNQWUMMQ-VWMHFEHESA-N. The full InChI is InChI=1S/C11H14O3.C5H8O3/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13;6-5(7)4-2-1-3-8-4/h4-7H,2-3,8H2,1H3,(H,12,13);4H,1-3H2,(H,6,7)/t;4-/m.0/s1.
What are the key properties of 4-butoxybenzoic acid;(2S)-oxolane-2-carboxylic acid?
4-butoxybenzoic acid;(2S)-oxolane-2-carboxylic acid has a molecular weight of 310.35 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxybenzoic acid;(2S)-oxolane-2-carboxylic acid is sourced from PubChem (CID 70198065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).