octanoic acid;2,4,5-trimethoxybenzoic acid

C18H28O7 — CID 160972233

IUPACoctanoic acid;2,4,5-trimethoxybenzoic acid
SMILESCCCCCCCC(=O)O.COc1cc(OC)c(C(=O)O)cc1OC
InChIInChI=1S/C10H12O5.C8H16O2/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12;1-2-3-4-5-6-7-8(9)10/h4-5H,1-3H3,(H,11,12);2-7H2,1H3,(H,9,10)
InChIKeySYKHSQUPGLZLRJ-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.84
Rot. Bonds10

About octanoic acid;2,4,5-trimethoxybenzoic acid

octanoic acid;2,4,5-trimethoxybenzoic acid (PubChem CID 160972233) has the molecular formula C18H28O7 and a molecular weight of 356.42 g/mol. Its IUPAC name is octanoic acid;2,4,5-trimethoxybenzoic acid.

Molecular Properties

Compound Nameoctanoic acid;2,4,5-trimethoxybenzoic acid
PubChem CID160972233
Molecular FormulaC18H28O7
Molecular Weight356.42 g/mol
Exact Mass356.18
IUPAC Nameoctanoic acid;2,4,5-trimethoxybenzoic acid
SMILESCCCCCCCC(=O)O.COc1cc(OC)c(C(=O)O)cc1OC
InChIInChI=1S/C10H12O5.C8H16O2/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12;1-2-3-4-5-6-7-8(9)10/h4-5H,1-3H3,(H,11,12);2-7H2,1H3,(H,9,10)
InChIKeySYKHSQUPGLZLRJ-UHFFFAOYSA-N
XLogP3.84
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4-nitrobenzoic acid;undecanoic acid
CID 174440051
methoxymethane;octanoic acid
CID 87217062
hexadecanoic acid;indigane
CID 173026734
heptanoic acid;indigane
CID 173230324
2-(heptylamino)-4,5-dimethoxybenzoic acid
CID 82096479
2-amino-4-methoxy-5-pentoxybenzoic acid
CID 43380063
1-(4,5-diamino-2-methoxyphenyl)octadecan-1-one
CID 154279335
4-[(2,4,5-trimethoxybenzoyl)amino]butanoic acid
CID 28831828
N-hexyl-2,4,5-trimethoxybenzamide
CID 32646107
2,5-bis[[6-[6-[6-[6-[6-[6-[6-[6-[6-(6-dodecoxy-6-oxohexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]carbonyl]-4-methoxybenzoic acid
CID 58240478
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
CID 171727463
CID 171727463

Frequently Asked Questions

What is the IUPAC name of octanoic acid;2,4,5-trimethoxybenzoic acid?
The IUPAC name of octanoic acid;2,4,5-trimethoxybenzoic acid (CID 160972233) is octanoic acid;2,4,5-trimethoxybenzoic acid.
What is the SMILES notation for octanoic acid;2,4,5-trimethoxybenzoic acid?
The canonical SMILES for octanoic acid;2,4,5-trimethoxybenzoic acid is CCCCCCCC(=O)O.COc1cc(OC)c(C(=O)O)cc1OC.
What is the InChIKey of octanoic acid;2,4,5-trimethoxybenzoic acid?
The InChIKey is SYKHSQUPGLZLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5.C8H16O2/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12;1-2-3-4-5-6-7-8(9)10/h4-5H,1-3H3,(H,11,12);2-7H2,1H3,(H,9,10).
What are the key properties of octanoic acid;2,4,5-trimethoxybenzoic acid?
octanoic acid;2,4,5-trimethoxybenzoic acid has a molecular weight of 356.42 g/mol, XLogP of 3.84, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octanoic acid;2,4,5-trimethoxybenzoic acid is sourced from PubChem (CID 160972233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).