2-hexoxy-2-octylbutanedioic acid

C18H34O5 — CID 54422145

IUPAC2-hexoxy-2-octylbutanedioic acid
SMILESCCCCCCCCC(CC(=O)O)(OCCCCCC)C(=O)O
InChIInChI=1S/C18H34O5/c1-3-5-7-9-10-11-13-18(17(21)22,15-16(19)20)23-14-12-8-6-4-2/h3-15H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyWBONJDGCDNVPKV-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.63
Rot. Bonds16

About 2-hexoxy-2-octylbutanedioic acid

2-hexoxy-2-octylbutanedioic acid (PubChem CID 54422145) has the molecular formula C18H34O5 and a molecular weight of 330.47 g/mol. Its IUPAC name is 2-hexoxy-2-octylbutanedioic acid.

Molecular Properties

Compound Name2-hexoxy-2-octylbutanedioic acid
PubChem CID54422145
Molecular FormulaC18H34O5
Molecular Weight330.47 g/mol
Exact Mass330.24
IUPAC Name2-hexoxy-2-octylbutanedioic acid
SMILESCCCCCCCCC(CC(=O)O)(OCCCCCC)C(=O)O
InChIInChI=1S/C18H34O5/c1-3-5-7-9-10-11-13-18(17(21)22,15-16(19)20)23-14-12-8-6-4-2/h3-15H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyWBONJDGCDNVPKV-UHFFFAOYSA-N
XLogP4.63
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-2-ethyloctadecanoic acid
CID 87089567
2-decoxy-2-ethylbutanoic acid
CID 138578040
2-dodecoxy-2-dodecyltetradecanethioic S-acid
CID 88774756
2-butoxypropane-1,2,3-tricarboxylic acid;4-(4-hydroxybutoxy)butan-1-ol
CID 87567102
2-octadecoxy-3-octadecylhenicosane-1,2,3-tricarboxylic acid
CID 54562440
2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]-2-hexyloctanoic acid
CID 18318687
2-[3-(1,2,3-tricarboxypropan-2-yloxy)propoxy]propane-1,2,3-tricarboxylic acid
CID 58640862
2-butoxy-2-propylpentanoic acid
CID 114989192
2-dodecoxy-2-methyltetradecanoic acid
CID 88959462
2-(14-methylpentadecoxy)propane-1,2,3-tricarboxylic acid
CID 175054838
(2S)-2-[di(nonyl)amino]-4-nonoxy-2,4-di(nonyl)-3-oxotridecanoic acid
CID 177045189
2-ethyl-2-methoxyoctadecanoic acid
CID 174934080

Frequently Asked Questions

What is the IUPAC name of 2-hexoxy-2-octylbutanedioic acid?
The IUPAC name of 2-hexoxy-2-octylbutanedioic acid (CID 54422145) is 2-hexoxy-2-octylbutanedioic acid.
What is the SMILES notation for 2-hexoxy-2-octylbutanedioic acid?
The canonical SMILES for 2-hexoxy-2-octylbutanedioic acid is CCCCCCCCC(CC(=O)O)(OCCCCCC)C(=O)O.
What is the InChIKey of 2-hexoxy-2-octylbutanedioic acid?
The InChIKey is WBONJDGCDNVPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O5/c1-3-5-7-9-10-11-13-18(17(21)22,15-16(19)20)23-14-12-8-6-4-2/h3-15H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-hexoxy-2-octylbutanedioic acid?
2-hexoxy-2-octylbutanedioic acid has a molecular weight of 330.47 g/mol, XLogP of 4.63, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxy-2-octylbutanedioic acid is sourced from PubChem (CID 54422145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).