[4-[4-(4-carboxyoxyphenoxy)butoxy]phenyl] hydrogen carbonate

C18H18O8 — CID 70558377

IUPAC[4-[4-(4-carboxyoxyphenoxy)butoxy]phenyl] hydrogen carbonate
SMILESO=C(O)Oc1ccc(OCCCCOc2ccc(OC(=O)O)cc2)cc1
InChIInChI=1S/C18H18O8/c19-17(20)25-15-7-3-13(4-8-15)23-11-1-2-12-24-14-5-9-16(10-6-14)26-18(21)22/h3-10H,1-2,11-12H2,(H,19,20)(H,21,22)
InChIKeyMNJFJSLKFQZDCU-UHFFFAOYSA-N
MW362.33 g/mol
LogP4.04
Rot. Bonds9

About [4-[4-(4-carboxyoxyphenoxy)butoxy]phenyl] hydrogen carbonate

[4-[4-(4-carboxyoxyphenoxy)butoxy]phenyl] hydrogen carbonate (PubChem CID 70558377) has the molecular formula C18H18O8 and a molecular weight of 362.33 g/mol. Its IUPAC name is [4-[4-(4-carboxyoxyphenoxy)butoxy]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-[4-(4-carboxyoxyphenoxy)butoxy]phenyl] hydrogen carbonate
PubChem CID70558377
Molecular FormulaC18H18O8
Molecular Weight362.33 g/mol
Exact Mass362.10
IUPAC Name[4-[4-(4-carboxyoxyphenoxy)butoxy]phenyl] hydrogen carbonate
SMILESO=C(O)Oc1ccc(OCCCCOc2ccc(OC(=O)O)cc2)cc1
InChIInChI=1S/C18H18O8/c19-17(20)25-15-7-3-13(4-8-15)23-11-1-2-12-24-14-5-9-16(10-6-14)26-18(21)22/h3-10H,1-2,11-12H2,(H,19,20)(H,21,22)
InChIKeyMNJFJSLKFQZDCU-UHFFFAOYSA-N
XLogP4.04
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid
CID 139839554
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate
CID 134820825
phenyl 5-phenoxypentanoate
CID 54534861
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
[4-(4-pentoxybenzoyl)phenyl] 4-pentoxybenzoate
CID 21133479
(4-methoxyphenyl) hydrogen carbonate
CID 19016633
(4-methylphenyl) hydrogen carbonate
CID 19016637
[4-[(4-chlorophenyl)methoxy]phenyl] hydrogen carbonate
CID 146594775
[4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-hydroxyhexoxy)benzoate
CID 164936549
4-(11-amino-11-oxoundecoxy)benzoic acid
CID 141366511
bis(4-hexoxyphenyl) (E)-but-2-enedioate
CID 21029008

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-carboxyoxyphenoxy)butoxy]phenyl] hydrogen carbonate?
The IUPAC name of [4-[4-(4-carboxyoxyphenoxy)butoxy]phenyl] hydrogen carbonate (CID 70558377) is [4-[4-(4-carboxyoxyphenoxy)butoxy]phenyl] hydrogen carbonate.
What is the SMILES notation for [4-[4-(4-carboxyoxyphenoxy)butoxy]phenyl] hydrogen carbonate?
The canonical SMILES for [4-[4-(4-carboxyoxyphenoxy)butoxy]phenyl] hydrogen carbonate is O=C(O)Oc1ccc(OCCCCOc2ccc(OC(=O)O)cc2)cc1.
What is the InChIKey of [4-[4-(4-carboxyoxyphenoxy)butoxy]phenyl] hydrogen carbonate?
The InChIKey is MNJFJSLKFQZDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O8/c19-17(20)25-15-7-3-13(4-8-15)23-11-1-2-12-24-14-5-9-16(10-6-14)26-18(21)22/h3-10H,1-2,11-12H2,(H,19,20)(H,21,22).
What are the key properties of [4-[4-(4-carboxyoxyphenoxy)butoxy]phenyl] hydrogen carbonate?
[4-[4-(4-carboxyoxyphenoxy)butoxy]phenyl] hydrogen carbonate has a molecular weight of 362.33 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-carboxyoxyphenoxy)butoxy]phenyl] hydrogen carbonate is sourced from PubChem (CID 70558377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).