2-(3-ethenyl-5-octoxyphenoxy)acetic acid

C18H26O4 — CID 101382750

IUPAC2-(3-ethenyl-5-octoxyphenoxy)acetic acid
SMILESC=Cc1cc(OCCCCCCCC)cc(OCC(=O)O)c1
InChIInChI=1S/C18H26O4/c1-3-5-6-7-8-9-10-21-16-11-15(4-2)12-17(13-16)22-14-18(19)20/h4,11-13H,2-3,5-10,14H2,1H3,(H,19,20)
InChIKeyUZHWGISVCFCTRB-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.53
Rot. Bonds12

About 2-(3-ethenyl-5-octoxyphenoxy)acetic acid

2-(3-ethenyl-5-octoxyphenoxy)acetic acid (PubChem CID 101382750) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 2-(3-ethenyl-5-octoxyphenoxy)acetic acid.

Molecular Properties

Compound Name2-(3-ethenyl-5-octoxyphenoxy)acetic acid
PubChem CID101382750
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name2-(3-ethenyl-5-octoxyphenoxy)acetic acid
SMILESC=Cc1cc(OCCCCCCCC)cc(OCC(=O)O)c1
InChIInChI=1S/C18H26O4/c1-3-5-6-7-8-9-10-21-16-11-15(4-2)12-17(13-16)22-14-18(19)20/h4,11-13H,2-3,5-10,14H2,1H3,(H,19,20)
InChIKeyUZHWGISVCFCTRB-UHFFFAOYSA-N
XLogP4.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-docosoxyphenoxy)acetic acid
CID 139839551
3,5-didodecoxybenzaldehyde
CID 23127431
1-ethenyl-4-henicosoxybenzene
CID 174769675
1-ethenyl-4-undecoxybenzene
CID 174770051
2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid
CID 139839554
3-(2-methoxy-2-oxoethoxy)-5-octadecoxybenzoic acid
CID 19091781
1-[3,5-di(pentadecoxy)phenyl]ethanone
CID 70379796
5-nonoxybenzene-1,3-dicarboxylic acid
CID 101082617
3,5-di(pentadecoxy)benzamide
CID 69275649
5-ethenyl-1,2,3-trihexoxybenzene
CID 132596911
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
methyl 3,5-di(nonoxy)benzoate
CID 69305989

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethenyl-5-octoxyphenoxy)acetic acid?
The IUPAC name of 2-(3-ethenyl-5-octoxyphenoxy)acetic acid (CID 101382750) is 2-(3-ethenyl-5-octoxyphenoxy)acetic acid.
What is the SMILES notation for 2-(3-ethenyl-5-octoxyphenoxy)acetic acid?
The canonical SMILES for 2-(3-ethenyl-5-octoxyphenoxy)acetic acid is C=Cc1cc(OCCCCCCCC)cc(OCC(=O)O)c1.
What is the InChIKey of 2-(3-ethenyl-5-octoxyphenoxy)acetic acid?
The InChIKey is UZHWGISVCFCTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-3-5-6-7-8-9-10-21-16-11-15(4-2)12-17(13-16)22-14-18(19)20/h4,11-13H,2-3,5-10,14H2,1H3,(H,19,20).
What are the key properties of 2-(3-ethenyl-5-octoxyphenoxy)acetic acid?
2-(3-ethenyl-5-octoxyphenoxy)acetic acid has a molecular weight of 306.40 g/mol, XLogP of 4.53, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethenyl-5-octoxyphenoxy)acetic acid is sourced from PubChem (CID 101382750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).