2-phenoxy-2-propoxyhexadecanoic acid

C25H42O4 — CID 175401556

IUPAC2-phenoxy-2-propoxyhexadecanoic acid
SMILESCCCCCCCCCCCCCCC(OCCC)(Oc1ccccc1)C(=O)O
InChIInChI=1S/C25H42O4/c1-3-5-6-7-8-9-10-11-12-13-14-18-21-25(24(26)27,28-22-4-2)29-23-19-16-15-17-20-23/h15-17,19-20H,3-14,18,21-22H2,1-2H3,(H,26,27)
InChIKeyYNEFJIMCGWABQN-UHFFFAOYSA-N
MW406.61 g/mol
LogP7.36
Rot. Bonds19

About 2-phenoxy-2-propoxyhexadecanoic acid

2-phenoxy-2-propoxyhexadecanoic acid (PubChem CID 175401556) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is 2-phenoxy-2-propoxyhexadecanoic acid.

Molecular Properties

Compound Name2-phenoxy-2-propoxyhexadecanoic acid
PubChem CID175401556
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Name2-phenoxy-2-propoxyhexadecanoic acid
SMILESCCCCCCCCCCCCCCC(OCCC)(Oc1ccccc1)C(=O)O
InChIInChI=1S/C25H42O4/c1-3-5-6-7-8-9-10-11-12-13-14-18-21-25(24(26)27,28-22-4-2)29-23-19-16-15-17-20-23/h15-17,19-20H,3-14,18,21-22H2,1-2H3,(H,26,27)
InChIKeyYNEFJIMCGWABQN-UHFFFAOYSA-N
XLogP7.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-(2-ethoxyethoxy)-2-phenoxyundecanoic acid
CID 122610864
2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-phenoxyhexanoic acid
CID 122611414
2-pentyl-2-phenoxyheptanoic acid
CID 150989456
2,2-diphenoxybutanoic acid
CID 159827255
1,1-diphenoxydecoxybenzene
CID 150135541
2-ethoxy-2-(2-phenoxyethyl)nonanoic acid
CID 151537515
(Z)-2-ethyl-2-phenoxyoctadec-9-enoic acid
CID 67329691
2-phenoxyheptan-2-yl carbamate
CID 70560200
2-ethoxy-2-(1-phenoxyethyl)octadecanoic acid
CID 174802607
dipropyl 2,3-diethyl-2,3-diphenoxybutanedioate
CID 139989411
(2-methyl-3-propan-2-yldodecan-3-yl)oxybenzene
CID 150202731
dipentyl 2,3-diethyl-2,3-diphenoxybutanedioate
CID 139989450

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-2-propoxyhexadecanoic acid?
The IUPAC name of 2-phenoxy-2-propoxyhexadecanoic acid (CID 175401556) is 2-phenoxy-2-propoxyhexadecanoic acid.
What is the SMILES notation for 2-phenoxy-2-propoxyhexadecanoic acid?
The canonical SMILES for 2-phenoxy-2-propoxyhexadecanoic acid is CCCCCCCCCCCCCCC(OCCC)(Oc1ccccc1)C(=O)O.
What is the InChIKey of 2-phenoxy-2-propoxyhexadecanoic acid?
The InChIKey is YNEFJIMCGWABQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O4/c1-3-5-6-7-8-9-10-11-12-13-14-18-21-25(24(26)27,28-22-4-2)29-23-19-16-15-17-20-23/h15-17,19-20H,3-14,18,21-22H2,1-2H3,(H,26,27).
What are the key properties of 2-phenoxy-2-propoxyhexadecanoic acid?
2-phenoxy-2-propoxyhexadecanoic acid has a molecular weight of 406.61 g/mol, XLogP of 7.36, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-2-propoxyhexadecanoic acid is sourced from PubChem (CID 175401556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).