3-[1-[(3-methyloxetan-3-yl)methoxy]decoxy]-4-phenylbenzoic acid

C28H38O5 — CID 70274616

IUPAC3-[1-[(3-methyloxetan-3-yl)methoxy]decoxy]-4-phenylbenzoic acid
SMILESCCCCCCCCCC(OCC1(C)COC1)Oc1cc(C(=O)O)ccc1-c1ccccc1
InChIInChI=1S/C28H38O5/c1-3-4-5-6-7-8-12-15-26(32-21-28(2)19-31-20-28)33-25-18-23(27(29)30)16-17-24(25)22-13-10-9-11-14-22/h9-11,13-14,16-18,26H,3-8,12,15,19-21H2,1-2H3,(H,29,30)
InChIKeyAWJKOZPWJDLPJS-UHFFFAOYSA-N
MW454.61 g/mol
LogP6.95
Rot. Bonds15

About 3-[1-[(3-methyloxetan-3-yl)methoxy]decoxy]-4-phenylbenzoic acid

3-[1-[(3-methyloxetan-3-yl)methoxy]decoxy]-4-phenylbenzoic acid (PubChem CID 70274616) has the molecular formula C28H38O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is 3-[1-[(3-methyloxetan-3-yl)methoxy]decoxy]-4-phenylbenzoic acid.

Molecular Properties

Compound Name3-[1-[(3-methyloxetan-3-yl)methoxy]decoxy]-4-phenylbenzoic acid
PubChem CID70274616
Molecular FormulaC28H38O5
Molecular Weight454.61 g/mol
Exact Mass454.27
IUPAC Name3-[1-[(3-methyloxetan-3-yl)methoxy]decoxy]-4-phenylbenzoic acid
SMILESCCCCCCCCCC(OCC1(C)COC1)Oc1cc(C(=O)O)ccc1-c1ccccc1
InChIInChI=1S/C28H38O5/c1-3-4-5-6-7-8-12-15-26(32-21-28(2)19-31-20-28)33-25-18-23(27(29)30)16-17-24(25)22-13-10-9-11-14-22/h9-11,13-14,16-18,26H,3-8,12,15,19-21H2,1-2H3,(H,29,30)
InChIKeyAWJKOZPWJDLPJS-UHFFFAOYSA-N
XLogP6.95
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(4-decan-4-yloxybenzoyl)oxy-4-phenylbenzoic acid
CID 22288037
3-decoxy-4-phenylbenzoyl chloride
CID 139626660
3-(2-butyloctyl)-4-phenylbenzoic acid
CID 135345203
4-[2-(3-heptoxyundecan-4-yloxy)phenyl]benzoic acid
CID 67906505
3-dodecyl-4-phenylbenzoic acid
CID 19933758
3-amino-4-[(3-methyloxetan-3-yl)methoxy]benzoic acid
CID 84699964
[2-fluoro-4-[4-[(2R)-octan-2-yl]oxyphenyl]phenyl] 4-[10-[(3-methyloxetan-3-yl)methoxy]decoxy]benzoate
CID 70273180
[9-methyl-7-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-nonoxybenzoate
CID 58586889
1-[(2S)-octan-2-yl]oxy-2-phenylbenzene
CID 122219918
(3-octoxy-4-phenylphenyl) 4-heptoxybenzoate
CID 139630233
3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid
CID 154106554
4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-methyloxetan-3-yl)methoxy]decoxy]-4-phenylbenzoic acid?
The IUPAC name of 3-[1-[(3-methyloxetan-3-yl)methoxy]decoxy]-4-phenylbenzoic acid (CID 70274616) is 3-[1-[(3-methyloxetan-3-yl)methoxy]decoxy]-4-phenylbenzoic acid.
What is the SMILES notation for 3-[1-[(3-methyloxetan-3-yl)methoxy]decoxy]-4-phenylbenzoic acid?
The canonical SMILES for 3-[1-[(3-methyloxetan-3-yl)methoxy]decoxy]-4-phenylbenzoic acid is CCCCCCCCCC(OCC1(C)COC1)Oc1cc(C(=O)O)ccc1-c1ccccc1.
What is the InChIKey of 3-[1-[(3-methyloxetan-3-yl)methoxy]decoxy]-4-phenylbenzoic acid?
The InChIKey is AWJKOZPWJDLPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O5/c1-3-4-5-6-7-8-12-15-26(32-21-28(2)19-31-20-28)33-25-18-23(27(29)30)16-17-24(25)22-13-10-9-11-14-22/h9-11,13-14,16-18,26H,3-8,12,15,19-21H2,1-2H3,(H,29,30).
What are the key properties of 3-[1-[(3-methyloxetan-3-yl)methoxy]decoxy]-4-phenylbenzoic acid?
3-[1-[(3-methyloxetan-3-yl)methoxy]decoxy]-4-phenylbenzoic acid has a molecular weight of 454.61 g/mol, XLogP of 6.95, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-methyloxetan-3-yl)methoxy]decoxy]-4-phenylbenzoic acid is sourced from PubChem (CID 70274616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).