benzoic acid;bis(4-(2-methoxyethoxy)benzoic acid)

C27H30O10 — CID 91308161

IUPACbenzoic acid;bis(4-(2-methoxyethoxy)benzoic acid)
SMILESCOCCOc1ccc(C(=O)O)cc1.COCCOc1ccc(C(=O)O)cc1.O=C(O)c1ccccc1
InChIInChI=1S/2C10H12O4.C7H6O2/c2*1-13-6-7-14-9-4-2-8(3-5-9)10(11)12;8-7(9)6-4-2-1-3-5-6/h2*2-5H,6-7H2,1H3,(H,11,12);1-5H,(H,8,9)
InChIKeyJEVFHVJIRZKTCT-UHFFFAOYSA-N
MW514.53 g/mol
LogP4.20
Rot. Bonds11

About benzoic acid;bis(4-(2-methoxyethoxy)benzoic acid)

benzoic acid;bis(4-(2-methoxyethoxy)benzoic acid) (PubChem CID 91308161) has the molecular formula C27H30O10 and a molecular weight of 514.53 g/mol. Its IUPAC name is benzoic acid;bis(4-(2-methoxyethoxy)benzoic acid).

Molecular Properties

Compound Namebenzoic acid;bis(4-(2-methoxyethoxy)benzoic acid)
PubChem CID91308161
Molecular FormulaC27H30O10
Molecular Weight514.53 g/mol
Exact Mass514.18
IUPAC Namebenzoic acid;bis(4-(2-methoxyethoxy)benzoic acid)
SMILESCOCCOc1ccc(C(=O)O)cc1.COCCOc1ccc(C(=O)O)cc1.O=C(O)c1ccccc1
InChIInChI=1S/2C10H12O4.C7H6O2/c2*1-13-6-7-14-9-4-2-8(3-5-9)10(11)12;8-7(9)6-4-2-1-3-5-6/h2*2-5H,6-7H2,1H3,(H,11,12);1-5H,(H,8,9)
InChIKeyJEVFHVJIRZKTCT-UHFFFAOYSA-N
XLogP4.20
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]benzoic acid
CID 103175922
4-(2-methoxyethoxy)-N-phenylbenzamide
CID 15943269
4-(2-phenylmethoxyethoxy)benzoic acid
CID 43532261
4-[2-(4-aminophenoxy)ethoxy]benzoic acid
CID 82147710
4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535
4-[2-[methyl(diphenyl)silyl]oxyethoxy]benzoic acid
CID 22949908
4-[[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]phenyl]methoxy]benzoic acid
CID 102343472
4-(2-ethenoxyethoxy)benzoic acid
CID 15390034
2-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-2-methylpropan-1-one
CID 20659085
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
1-(2-methoxyethoxy)-4-phenylbenzene
CID 20582782
4-[2-[2-[(4-methoxybenzoyl)amino]phenoxy]ethoxy]benzoic acid
CID 68690130

Frequently Asked Questions

What is the IUPAC name of benzoic acid;bis(4-(2-methoxyethoxy)benzoic acid)?
The IUPAC name of benzoic acid;bis(4-(2-methoxyethoxy)benzoic acid) (CID 91308161) is benzoic acid;bis(4-(2-methoxyethoxy)benzoic acid).
What is the SMILES notation for benzoic acid;bis(4-(2-methoxyethoxy)benzoic acid)?
The canonical SMILES for benzoic acid;bis(4-(2-methoxyethoxy)benzoic acid) is COCCOc1ccc(C(=O)O)cc1.COCCOc1ccc(C(=O)O)cc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;bis(4-(2-methoxyethoxy)benzoic acid)?
The InChIKey is JEVFHVJIRZKTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H12O4.C7H6O2/c2*1-13-6-7-14-9-4-2-8(3-5-9)10(11)12;8-7(9)6-4-2-1-3-5-6/h2*2-5H,6-7H2,1H3,(H,11,12);1-5H,(H,8,9).
What are the key properties of benzoic acid;bis(4-(2-methoxyethoxy)benzoic acid)?
benzoic acid;bis(4-(2-methoxyethoxy)benzoic acid) has a molecular weight of 514.53 g/mol, XLogP of 4.20, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;bis(4-(2-methoxyethoxy)benzoic acid) is sourced from PubChem (CID 91308161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).