3,5-dimethoxy-4-octadecoxybenzoic acid

C27H46O5 — CID 70585475

IUPAC3,5-dimethoxy-4-octadecoxybenzoic acid
SMILESCCCCCCCCCCCCCCCCCCOc1c(OC)cc(C(=O)O)cc1OC
InChIInChI=1S/C27H46O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-26-24(30-2)21-23(27(28)29)22-25(26)31-3/h21-22H,4-20H2,1-3H3,(H,28,29)
InChIKeyYHYUZRXYROHUAB-UHFFFAOYSA-N
MW450.66 g/mol
LogP8.04
Rot. Bonds21

About 3,5-dimethoxy-4-octadecoxybenzoic acid

3,5-dimethoxy-4-octadecoxybenzoic acid (PubChem CID 70585475) has the molecular formula C27H46O5 and a molecular weight of 450.66 g/mol. Its IUPAC name is 3,5-dimethoxy-4-octadecoxybenzoic acid.

Molecular Properties

Compound Name3,5-dimethoxy-4-octadecoxybenzoic acid
PubChem CID70585475
Molecular FormulaC27H46O5
Molecular Weight450.66 g/mol
Exact Mass450.33
IUPAC Name3,5-dimethoxy-4-octadecoxybenzoic acid
SMILESCCCCCCCCCCCCCCCCCCOc1c(OC)cc(C(=O)O)cc1OC
InChIInChI=1S/C27H46O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-26-24(30-2)21-23(27(28)29)22-25(26)31-3/h21-22H,4-20H2,1-3H3,(H,28,29)
InChIKeyYHYUZRXYROHUAB-UHFFFAOYSA-N
XLogP8.04
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.66
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hexoxy-3,5-dimethoxybenzoic acid
CID 10265785
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
2-(4-hexoxy-3,5-dimethoxyphenyl)acetic acid
CID 143268084
4-hexoxy-3,5-dimethoxyphenol
CID 10244041
3,5-difluoro-4-hexoxybenzoic acid
CID 63183875
3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 85358629
5-chloro-2-heptoxy-3-methoxybenzoic acid
CID 104665678
3,5-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]benzoic acid
CID 132542510
2-hexoxy-1,3,5-trimethoxybenzene
CID 54146903
4-(2-ethylsulfonylethoxy)-3,5-dimethoxybenzoic acid
CID 43807853
4-butoxy-3,5-dimethoxybenzamide
CID 3027029
(4-heptoxy-3,5-dimethoxyphenyl)methanol
CID 43516772

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-4-octadecoxybenzoic acid?
The IUPAC name of 3,5-dimethoxy-4-octadecoxybenzoic acid (CID 70585475) is 3,5-dimethoxy-4-octadecoxybenzoic acid.
What is the SMILES notation for 3,5-dimethoxy-4-octadecoxybenzoic acid?
The canonical SMILES for 3,5-dimethoxy-4-octadecoxybenzoic acid is CCCCCCCCCCCCCCCCCCOc1c(OC)cc(C(=O)O)cc1OC.
What is the InChIKey of 3,5-dimethoxy-4-octadecoxybenzoic acid?
The InChIKey is YHYUZRXYROHUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-26-24(30-2)21-23(27(28)29)22-25(26)31-3/h21-22H,4-20H2,1-3H3,(H,28,29).
What are the key properties of 3,5-dimethoxy-4-octadecoxybenzoic acid?
3,5-dimethoxy-4-octadecoxybenzoic acid has a molecular weight of 450.66 g/mol, XLogP of 8.04, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-4-octadecoxybenzoic acid is sourced from PubChem (CID 70585475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).