2-butoxybenzoic acid;carbonic acid

C12H16O6 — CID 137455653

IUPAC2-butoxybenzoic acid;carbonic acid
SMILESCCCCOc1ccccc1C(=O)O.O=C(O)O
InChIInChI=1S/C11H14O3.CH2O3/c1-2-3-8-14-10-7-5-4-6-9(10)11(12)13;2-1(3)4/h4-7H,2-3,8H2,1H3,(H,12,13);(H2,2,3,4)
InChIKeyZCWSQSADHINAEZ-UHFFFAOYSA-N
MW256.25 g/mol
LogP2.79
Rot. Bonds5

About 2-butoxybenzoic acid;carbonic acid

2-butoxybenzoic acid;carbonic acid (PubChem CID 137455653) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is 2-butoxybenzoic acid;carbonic acid.

Molecular Properties

Compound Name2-butoxybenzoic acid;carbonic acid
PubChem CID137455653
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name2-butoxybenzoic acid;carbonic acid
SMILESCCCCOc1ccccc1C(=O)O.O=C(O)O
InChIInChI=1S/C11H14O3.CH2O3/c1-2-3-8-14-10-7-5-4-6-9(10)11(12)13;2-1(3)4/h4-7H,2-3,8H2,1H3,(H,12,13);(H2,2,3,4)
InChIKeyZCWSQSADHINAEZ-UHFFFAOYSA-N
XLogP2.79
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 70416265
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CID 70396181
2-dodecoxybenzoic acid;nickel
CID 87443191
calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862
2-(3-pentoxypropoxy)benzoic acid
CID 63074508
2-(2-pentoxybenzoyl)oxybenzoic acid
CID 54855144
2-(12-hexylsulfanyldodecoxy)benzoic acid
CID 139706112
2-[2-(4-ethoxyphenoxy)ethoxy]benzoic acid
CID 20992517
2-amino-3-butoxybenzoic acid
CID 61039870
zinc bis(2-butoxybenzoate)
CID 67242742
2-(3-hydroxyhexadecoxy)benzoic acid
CID 139706137
3-butoxy-2-methoxybenzoic acid
CID 82161610

Frequently Asked Questions

What is the IUPAC name of 2-butoxybenzoic acid;carbonic acid?
The IUPAC name of 2-butoxybenzoic acid;carbonic acid (CID 137455653) is 2-butoxybenzoic acid;carbonic acid.
What is the SMILES notation for 2-butoxybenzoic acid;carbonic acid?
The canonical SMILES for 2-butoxybenzoic acid;carbonic acid is CCCCOc1ccccc1C(=O)O.O=C(O)O.
What is the InChIKey of 2-butoxybenzoic acid;carbonic acid?
The InChIKey is ZCWSQSADHINAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3.CH2O3/c1-2-3-8-14-10-7-5-4-6-9(10)11(12)13;2-1(3)4/h4-7H,2-3,8H2,1H3,(H,12,13);(H2,2,3,4).
What are the key properties of 2-butoxybenzoic acid;carbonic acid?
2-butoxybenzoic acid;carbonic acid has a molecular weight of 256.25 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxybenzoic acid;carbonic acid is sourced from PubChem (CID 137455653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).