2-[2-(2-carboxyphenoxy)propan-2-yloxy]benzoic acid;decanedioic acid

C27H34O10 — CID 161061967

IUPAC2-[2-(2-carboxyphenoxy)propan-2-yloxy]benzoic acid;decanedioic acid
SMILESCC(C)(Oc1ccccc1C(=O)O)Oc1ccccc1C(=O)O.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/C17H16O6.C10H18O4/c1-17(2,22-13-9-5-3-7-11(13)15(18)19)23-14-10-6-4-8-12(14)16(20)21;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h3-10H,1-2H3,(H,18,19)(H,20,21);1-8H2,(H,11,12)(H,13,14)
InChIKeyUDNBAMCHFWALIB-UHFFFAOYSA-N
MW518.56 g/mol
LogP5.55
Rot. Bonds15

About 2-[2-(2-carboxyphenoxy)propan-2-yloxy]benzoic acid;decanedioic acid

2-[2-(2-carboxyphenoxy)propan-2-yloxy]benzoic acid;decanedioic acid (PubChem CID 161061967) has the molecular formula C27H34O10 and a molecular weight of 518.56 g/mol. Its IUPAC name is 2-[2-(2-carboxyphenoxy)propan-2-yloxy]benzoic acid;decanedioic acid.

Molecular Properties

Compound Name2-[2-(2-carboxyphenoxy)propan-2-yloxy]benzoic acid;decanedioic acid
PubChem CID161061967
Molecular FormulaC27H34O10
Molecular Weight518.56 g/mol
Exact Mass518.22
IUPAC Name2-[2-(2-carboxyphenoxy)propan-2-yloxy]benzoic acid;decanedioic acid
SMILESCC(C)(Oc1ccccc1C(=O)O)Oc1ccccc1C(=O)O.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/C17H16O6.C10H18O4/c1-17(2,22-13-9-5-3-7-11(13)15(18)19)23-14-10-6-4-8-12(14)16(20)21;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h3-10H,1-2H3,(H,18,19)(H,20,21);1-8H2,(H,11,12)(H,13,14)
InChIKeyUDNBAMCHFWALIB-UHFFFAOYSA-N
XLogP5.55
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.56
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

carbonic acid;2-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 137455638
decanedioic acid;phthalic acid
CID 67564124
2-(3-carboxypropoxy)benzoic acid
CID 14661645
2-[dibromo-(2-carboxyphenoxy)methoxy]benzoic acid
CID 142693324
hexanedioic acid;phthalic acid;prop-1-ene
CID 70426340
2-(2-cyanopropan-2-yloxy)benzoic acid
CID 67285473
11-[(2-methoxybenzoyl)amino]undecanoic acid
CID 20625360
2-(17-carboxyheptadecyl)benzoic acid
CID 19770577
2-(3,7-dimethyloctan-3-yloxy)benzoic acid
CID 175824429
2-[4-(2-carboxyphenoxy)octan-4-yloxy]benzoic acid
CID 170991770
9-[2-(3-carboxypropoxy)phenoxy]nonanoic acid
CID 18795798
2-butoxybenzoic acid;carbonic acid
CID 137455653

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-carboxyphenoxy)propan-2-yloxy]benzoic acid;decanedioic acid?
The IUPAC name of 2-[2-(2-carboxyphenoxy)propan-2-yloxy]benzoic acid;decanedioic acid (CID 161061967) is 2-[2-(2-carboxyphenoxy)propan-2-yloxy]benzoic acid;decanedioic acid.
What is the SMILES notation for 2-[2-(2-carboxyphenoxy)propan-2-yloxy]benzoic acid;decanedioic acid?
The canonical SMILES for 2-[2-(2-carboxyphenoxy)propan-2-yloxy]benzoic acid;decanedioic acid is CC(C)(Oc1ccccc1C(=O)O)Oc1ccccc1C(=O)O.O=C(O)CCCCCCCCC(=O)O.
What is the InChIKey of 2-[2-(2-carboxyphenoxy)propan-2-yloxy]benzoic acid;decanedioic acid?
The InChIKey is UDNBAMCHFWALIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6.C10H18O4/c1-17(2,22-13-9-5-3-7-11(13)15(18)19)23-14-10-6-4-8-12(14)16(20)21;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h3-10H,1-2H3,(H,18,19)(H,20,21);1-8H2,(H,11,12)(H,13,14).
What are the key properties of 2-[2-(2-carboxyphenoxy)propan-2-yloxy]benzoic acid;decanedioic acid?
2-[2-(2-carboxyphenoxy)propan-2-yloxy]benzoic acid;decanedioic acid has a molecular weight of 518.56 g/mol, XLogP of 5.55, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-carboxyphenoxy)propan-2-yloxy]benzoic acid;decanedioic acid is sourced from PubChem (CID 161061967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).