2-[2-(4-heptoxyphenyl)ethyl]propanedioic acid

C18H26O5 — CID 22618800

IUPAC2-[2-(4-heptoxyphenyl)ethyl]propanedioic acid
SMILESCCCCCCCOc1ccc(CCC(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C18H26O5/c1-2-3-4-5-6-13-23-15-10-7-14(8-11-15)9-12-16(17(19)20)18(21)22/h7-8,10-11,16H,2-6,9,12-13H2,1H3,(H,19,20)(H,21,22)
InChIKeyRGJNHBMHSHGLHC-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.75
Rot. Bonds12

About 2-[2-(4-heptoxyphenyl)ethyl]propanedioic acid

2-[2-(4-heptoxyphenyl)ethyl]propanedioic acid (PubChem CID 22618800) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is 2-[2-(4-heptoxyphenyl)ethyl]propanedioic acid.

Molecular Properties

Compound Name2-[2-(4-heptoxyphenyl)ethyl]propanedioic acid
PubChem CID22618800
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name2-[2-(4-heptoxyphenyl)ethyl]propanedioic acid
SMILESCCCCCCCOc1ccc(CCC(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C18H26O5/c1-2-3-4-5-6-13-23-15-10-7-14(8-11-15)9-12-16(17(19)20)18(21)22/h7-8,10-11,16H,2-6,9,12-13H2,1H3,(H,19,20)(H,21,22)
InChIKeyRGJNHBMHSHGLHC-UHFFFAOYSA-N
XLogP3.75
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

7-(4-hexylphenoxy)heptanoic acid
CID 54502336
5-(4-heptoxyphenyl)-3-methylpentan-2-ol
CID 143147990
4-amino-1-(4-hexoxyphenyl)heptan-3-ol
CID 83932758
1-hexoxy-4-pentylbenzene
CID 54277450
1-nonoxy-4-propylbenzene
CID 118632119
3,3-dicarboxypropyl-dimethyl-[2-[2-(4-octylphenoxy)ethoxy]ethyl]azanium
CID 71128752
(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid
CID 102330984
4-[4-(4-decoxyphenyl)phenyl]butan-2-ol
CID 18927874
2-[2-(4-decoxyphenyl)ethyl]benzoic acid
CID 67616913
2-(4-octylphenoxy)ethyl 2,2,2-tribromoacetate
CID 58711530
4-(4-pentoxyphenyl)butan-2-one
CID 19885189
methyl 3-(4-heptoxyphenyl)propanoate
CID 82646253

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-heptoxyphenyl)ethyl]propanedioic acid?
The IUPAC name of 2-[2-(4-heptoxyphenyl)ethyl]propanedioic acid (CID 22618800) is 2-[2-(4-heptoxyphenyl)ethyl]propanedioic acid.
What is the SMILES notation for 2-[2-(4-heptoxyphenyl)ethyl]propanedioic acid?
The canonical SMILES for 2-[2-(4-heptoxyphenyl)ethyl]propanedioic acid is CCCCCCCOc1ccc(CCC(C(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[2-(4-heptoxyphenyl)ethyl]propanedioic acid?
The InChIKey is RGJNHBMHSHGLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-2-3-4-5-6-13-23-15-10-7-14(8-11-15)9-12-16(17(19)20)18(21)22/h7-8,10-11,16H,2-6,9,12-13H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[2-(4-heptoxyphenyl)ethyl]propanedioic acid?
2-[2-(4-heptoxyphenyl)ethyl]propanedioic acid has a molecular weight of 322.40 g/mol, XLogP of 3.75, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-heptoxyphenyl)ethyl]propanedioic acid is sourced from PubChem (CID 22618800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).