(E)-3-(2-octadecan-3-yloxyphenyl)prop-2-enoic acid

C27H44O3 — CID 67842943

IUPAC(E)-3-(2-octadecan-3-yloxyphenyl)prop-2-enoic acid
SMILESCCCCCCCCCCCCCCCC(CC)Oc1ccccc1/C=C/C(=O)O
InChIInChI=1S/C27H44O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-25(4-2)30-26-21-18-17-19-24(26)22-23-27(28)29/h17-19,21-23,25H,3-16,20H2,1-2H3,(H,28,29)/b23-22+
InChIKeyIEIUDKIVBOAUEO-GHVJWSGMSA-N
MW416.65 g/mol
LogP8.42
Rot. Bonds19

About (E)-3-(2-octadecan-3-yloxyphenyl)prop-2-enoic acid

(E)-3-(2-octadecan-3-yloxyphenyl)prop-2-enoic acid (PubChem CID 67842943) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is (E)-3-(2-octadecan-3-yloxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-octadecan-3-yloxyphenyl)prop-2-enoic acid
PubChem CID67842943
Molecular FormulaC27H44O3
Molecular Weight416.65 g/mol
Exact Mass416.33
IUPAC Name(E)-3-(2-octadecan-3-yloxyphenyl)prop-2-enoic acid
SMILESCCCCCCCCCCCCCCCC(CC)Oc1ccccc1/C=C/C(=O)O
InChIInChI=1S/C27H44O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-25(4-2)30-26-21-18-17-19-24(26)22-23-27(28)29/h17-19,21-23,25H,3-16,20H2,1-2H3,(H,28,29)/b23-22+
InChIKeyIEIUDKIVBOAUEO-GHVJWSGMSA-N
XLogP8.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-pentan-3-yloxyphenyl)prop-2-enoic acid
CID 69342004
3-(2-undecoxyphenyl)prop-2-enoic acid
CID 139730297
1,2-di(octan-3-yloxy)benzene
CID 168861859
2-tetradecan-5-yloxybenzoic acid
CID 54162173
3-(2,3-dihexoxyphenyl)prop-2-enoic acid
CID 151218954
(E)-3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid
CID 43147727
(E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471820
2-butan-2-yloxybutane;3-(2-pentadeca-1,3,5-trienylphenyl)prop-2-enoic acid
CID 162250721
(E)-3-[2-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 39102730
octan-3-yl benzoate
CID 12820016
3-(2-fluorophenoxy)nonanoic acid
CID 141243279
3-(2-pentadeca-1,3,5-trienylphenyl)prop-2-enoic acid;2-propan-2-yloxypropane
CID 160833457

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-octadecan-3-yloxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-octadecan-3-yloxyphenyl)prop-2-enoic acid (CID 67842943) is (E)-3-(2-octadecan-3-yloxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-octadecan-3-yloxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-octadecan-3-yloxyphenyl)prop-2-enoic acid is CCCCCCCCCCCCCCCC(CC)Oc1ccccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(2-octadecan-3-yloxyphenyl)prop-2-enoic acid?
The InChIKey is IEIUDKIVBOAUEO-GHVJWSGMSA-N. The full InChI is InChI=1S/C27H44O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-25(4-2)30-26-21-18-17-19-24(26)22-23-27(28)29/h17-19,21-23,25H,3-16,20H2,1-2H3,(H,28,29)/b23-22+.
What are the key properties of (E)-3-(2-octadecan-3-yloxyphenyl)prop-2-enoic acid?
(E)-3-(2-octadecan-3-yloxyphenyl)prop-2-enoic acid has a molecular weight of 416.65 g/mol, XLogP of 8.42, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-octadecan-3-yloxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 67842943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).