azane;2-dodecyl-6-ethyl-4-hexoxy-3,5-dimethylbenzoic acid

C29H53NO3 — CID 172783820

IUPACazane;2-dodecyl-6-ethyl-4-hexoxy-3,5-dimethylbenzoic acid
SMILESCCCCCCCCCCCCc1c(C)c(OCCCCCC)c(C)c(CC)c1C(=O)O.N
InChIInChI=1S/C29H50O3.H3N/c1-6-9-11-13-14-15-16-17-18-19-21-26-24(5)28(32-22-20-12-10-7-2)23(4)25(8-3)27(26)29(30)31;/h6-22H2,1-5H3,(H,30,31);1H3
InChIKeyOPPSKSYJWWRRAK-UHFFFAOYSA-N
MW463.75 g/mol
LogP9.15
Rot. Bonds19

About azane;2-dodecyl-6-ethyl-4-hexoxy-3,5-dimethylbenzoic acid

azane;2-dodecyl-6-ethyl-4-hexoxy-3,5-dimethylbenzoic acid (PubChem CID 172783820) has the molecular formula C29H53NO3 and a molecular weight of 463.75 g/mol. Its IUPAC name is azane;2-dodecyl-6-ethyl-4-hexoxy-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Nameazane;2-dodecyl-6-ethyl-4-hexoxy-3,5-dimethylbenzoic acid
PubChem CID172783820
Molecular FormulaC29H53NO3
Molecular Weight463.75 g/mol
Exact Mass463.40
IUPAC Nameazane;2-dodecyl-6-ethyl-4-hexoxy-3,5-dimethylbenzoic acid
SMILESCCCCCCCCCCCCc1c(C)c(OCCCCCC)c(C)c(CC)c1C(=O)O.N
InChIInChI=1S/C29H50O3.H3N/c1-6-9-11-13-14-15-16-17-18-19-21-26-24(5)28(32-22-20-12-10-7-2)23(4)25(8-3)27(26)29(30)31;/h6-22H2,1-5H3,(H,30,31);1H3
InChIKeyOPPSKSYJWWRRAK-UHFFFAOYSA-N
XLogP9.15
TPSA81.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.75
LogP ≤ 59.15
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

4,5-dihexoxy-2,3-dihydroxy-6-nonylbenzoic acid
CID 87859542
2-hydroxy-3-nonoxy-4-nonyl-5,6-dipentoxybenzoic acid
CID 87860667
2-heptyl-3,4-dihexoxy-5,6-dihydroxybenzoic acid
CID 87860140
3,4-didecoxy-2-heptyl-5,6-dihydroxybenzoic acid
CID 87859692
3,4-dibutyl-2-hexoxy-5,6-dihydroxybenzoic acid
CID 87859140
4-heptoxy-3-heptylperoxy-2-hydroxy-5,6-di(nonyl)benzoic acid
CID 87860434
4,5-didecyl-2,3-dihydroxy-6-propoxybenzoic acid
CID 87859114
2,3,4-triheptoxy-5-hexoxy-6-hydroxybenzoic acid
CID 87860666
2-hydroxy-4,5,6-tri(nonoxy)-3-pentoxybenzoic acid
CID 87860844
2,3,5,6-tetrafluoro-4-octoxybenzoic acid
CID 14793573
5-decoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid
CID 87860478
3-hexoxy-4,5-dihexyl-2-hydroxy-6-nitrobenzoic acid
CID 87860068

Frequently Asked Questions

What is the IUPAC name of azane;2-dodecyl-6-ethyl-4-hexoxy-3,5-dimethylbenzoic acid?
The IUPAC name of azane;2-dodecyl-6-ethyl-4-hexoxy-3,5-dimethylbenzoic acid (CID 172783820) is azane;2-dodecyl-6-ethyl-4-hexoxy-3,5-dimethylbenzoic acid.
What is the SMILES notation for azane;2-dodecyl-6-ethyl-4-hexoxy-3,5-dimethylbenzoic acid?
The canonical SMILES for azane;2-dodecyl-6-ethyl-4-hexoxy-3,5-dimethylbenzoic acid is CCCCCCCCCCCCc1c(C)c(OCCCCCC)c(C)c(CC)c1C(=O)O.N.
What is the InChIKey of azane;2-dodecyl-6-ethyl-4-hexoxy-3,5-dimethylbenzoic acid?
The InChIKey is OPPSKSYJWWRRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O3.H3N/c1-6-9-11-13-14-15-16-17-18-19-21-26-24(5)28(32-22-20-12-10-7-2)23(4)25(8-3)27(26)29(30)31;/h6-22H2,1-5H3,(H,30,31);1H3.
What are the key properties of azane;2-dodecyl-6-ethyl-4-hexoxy-3,5-dimethylbenzoic acid?
azane;2-dodecyl-6-ethyl-4-hexoxy-3,5-dimethylbenzoic acid has a molecular weight of 463.75 g/mol, XLogP of 9.15, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-dodecyl-6-ethyl-4-hexoxy-3,5-dimethylbenzoic acid is sourced from PubChem (CID 172783820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).