3-[3-(2,2-dimethoxyoctyl)phenyl]prop-2-enoic acid

C19H28O4 — CID 175059967

IUPAC3-[3-(2,2-dimethoxyoctyl)phenyl]prop-2-enoic acid
SMILESCCCCCCC(Cc1cccc(C=CC(=O)O)c1)(OC)OC
InChIInChI=1S/C19H28O4/c1-4-5-6-7-13-19(22-2,23-3)15-17-10-8-9-16(14-17)11-12-18(20)21/h8-12,14H,4-7,13,15H2,1-3H3,(H,20,21)
InChIKeyHYZBOHOGEMXRBU-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.29
Rot. Bonds11

About 3-[3-(2,2-dimethoxyoctyl)phenyl]prop-2-enoic acid

3-[3-(2,2-dimethoxyoctyl)phenyl]prop-2-enoic acid (PubChem CID 175059967) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 3-[3-(2,2-dimethoxyoctyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(2,2-dimethoxyoctyl)phenyl]prop-2-enoic acid
PubChem CID175059967
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name3-[3-(2,2-dimethoxyoctyl)phenyl]prop-2-enoic acid
SMILESCCCCCCC(Cc1cccc(C=CC(=O)O)c1)(OC)OC
InChIInChI=1S/C19H28O4/c1-4-5-6-7-13-19(22-2,23-3)15-17-10-8-9-16(14-17)11-12-18(20)21/h8-12,14H,4-7,13,15H2,1-3H3,(H,20,21)
InChIKeyHYZBOHOGEMXRBU-UHFFFAOYSA-N
XLogP4.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.29
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-tridecylphenyl)prop-2-enoic acid
CID 139730264
3-(3-tridecoxyphenyl)prop-2-enoic acid
CID 139730309
3-(3-hexoxyphenyl)prop-2-enoic acid
CID 70242583
(E)-3-[3-[[methyl(pentyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375462
3-(3-hex-1-enylphenyl)prop-2-enoic acid
CID 57256540
3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
3-[3-[[butan-2-yl(butyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76912093
(2E,4E)-5-(3-ethylphenyl)penta-2,4-dienoic acid
CID 22003641
methyl (Z)-3-(3-ethylphenyl)prop-2-enoate
CID 97305033
4-(3-ethylphenyl)but-3-en-2-one
CID 174630959
3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 54975079
(E)-3-[3-(propan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 109375695

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2-dimethoxyoctyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(2,2-dimethoxyoctyl)phenyl]prop-2-enoic acid (CID 175059967) is 3-[3-(2,2-dimethoxyoctyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(2,2-dimethoxyoctyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(2,2-dimethoxyoctyl)phenyl]prop-2-enoic acid is CCCCCCC(Cc1cccc(C=CC(=O)O)c1)(OC)OC.
What is the InChIKey of 3-[3-(2,2-dimethoxyoctyl)phenyl]prop-2-enoic acid?
The InChIKey is HYZBOHOGEMXRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-4-5-6-7-13-19(22-2,23-3)15-17-10-8-9-16(14-17)11-12-18(20)21/h8-12,14H,4-7,13,15H2,1-3H3,(H,20,21).
What are the key properties of 3-[3-(2,2-dimethoxyoctyl)phenyl]prop-2-enoic acid?
3-[3-(2,2-dimethoxyoctyl)phenyl]prop-2-enoic acid has a molecular weight of 320.43 g/mol, XLogP of 4.29, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-dimethoxyoctyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 175059967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).