carbonic acid;bis(2-propan-2-yloxybenzoic acid)

C21H26O9 — CID 66629297

IUPACcarbonic acid;bis(2-propan-2-yloxybenzoic acid)
SMILESCC(C)Oc1ccccc1C(=O)O.CC(C)Oc1ccccc1C(=O)O.O=C(O)O
InChIInChI=1S/2C10H12O3.CH2O3/c2*1-7(2)13-9-6-4-3-5-8(9)10(11)12;2-1(3)4/h2*3-7H,1-2H3,(H,11,12);(H2,2,3,4)
InChIKeyTXRPMTFXVYYDDS-UHFFFAOYSA-N
MW422.43 g/mol
LogP4.57
Rot. Bonds6

About carbonic acid;bis(2-propan-2-yloxybenzoic acid)

carbonic acid;bis(2-propan-2-yloxybenzoic acid) (PubChem CID 66629297) has the molecular formula C21H26O9 and a molecular weight of 422.43 g/mol. Its IUPAC name is carbonic acid;bis(2-propan-2-yloxybenzoic acid).

Molecular Properties

Compound Namecarbonic acid;bis(2-propan-2-yloxybenzoic acid)
PubChem CID66629297
Molecular FormulaC21H26O9
Molecular Weight422.43 g/mol
Exact Mass422.16
IUPAC Namecarbonic acid;bis(2-propan-2-yloxybenzoic acid)
SMILESCC(C)Oc1ccccc1C(=O)O.CC(C)Oc1ccccc1C(=O)O.O=C(O)O
InChIInChI=1S/2C10H12O3.CH2O3/c2*1-7(2)13-9-6-4-3-5-8(9)10(11)12;2-1(3)4/h2*3-7H,1-2H3,(H,11,12);(H2,2,3,4)
InChIKeyTXRPMTFXVYYDDS-UHFFFAOYSA-N
XLogP4.57
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

phenyl hydrogen carbonate;2-propan-2-yloxybenzoic acid
CID 66628962
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CID 15921914
2-(2-methyl-1-phenylpropoxy)benzoic acid
CID 66602603
2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid
CID 69287496
2-pent-3-yn-2-yloxybenzoic acid
CID 139639377
5-phenyl-2-propan-2-yloxybenzoic acid
CID 83969126
2-amino-2-phenyl-1-(2-propan-2-yloxyphenyl)ethanone
CID 116551128
2-methoxybenzoic acid;bis(propan-2-ol)
CID 130236181
2-propan-2-yloxy-N-[4-[(2-propan-2-yloxybenzoyl)amino]phenyl]benzamide
CID 17046033
2,2,2-trichloro-1-(2-propan-2-yloxyphenyl)ethanone
CID 146008297
4-hydroxy-2-oxo-4-(2-propan-2-yloxyphenyl)but-3-enoic acid
CID 75313132
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CID 19594924

Frequently Asked Questions

What is the IUPAC name of carbonic acid;bis(2-propan-2-yloxybenzoic acid)?
The IUPAC name of carbonic acid;bis(2-propan-2-yloxybenzoic acid) (CID 66629297) is carbonic acid;bis(2-propan-2-yloxybenzoic acid).
What is the SMILES notation for carbonic acid;bis(2-propan-2-yloxybenzoic acid)?
The canonical SMILES for carbonic acid;bis(2-propan-2-yloxybenzoic acid) is CC(C)Oc1ccccc1C(=O)O.CC(C)Oc1ccccc1C(=O)O.O=C(O)O.
What is the InChIKey of carbonic acid;bis(2-propan-2-yloxybenzoic acid)?
The InChIKey is TXRPMTFXVYYDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H12O3.CH2O3/c2*1-7(2)13-9-6-4-3-5-8(9)10(11)12;2-1(3)4/h2*3-7H,1-2H3,(H,11,12);(H2,2,3,4).
What are the key properties of carbonic acid;bis(2-propan-2-yloxybenzoic acid)?
carbonic acid;bis(2-propan-2-yloxybenzoic acid) has a molecular weight of 422.43 g/mol, XLogP of 4.57, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;bis(2-propan-2-yloxybenzoic acid) is sourced from PubChem (CID 66629297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).