(E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid

C17H24O4 — CID 43471820

IUPAC(E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid
SMILESCCCCCCCOc1c(/C=C/C(=O)O)cccc1OC
InChIInChI=1S/C17H24O4/c1-3-4-5-6-7-13-21-17-14(11-12-16(18)19)9-8-10-15(17)20-2/h8-12H,3-7,13H2,1-2H3,(H,18,19)/b12-11+
InChIKeyBSLOYJBOZGVHEU-VAWYXSNFSA-N
MW292.38 g/mol
LogP4.14
Rot. Bonds10

About (E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid

(E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid (PubChem CID 43471820) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is (E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid
PubChem CID43471820
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name(E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid
SMILESCCCCCCCOc1c(/C=C/C(=O)O)cccc1OC
InChIInChI=1S/C17H24O4/c1-3-4-5-6-7-13-21-17-14(11-12-16(18)19)9-8-10-15(17)20-2/h8-12H,3-7,13H2,1-2H3,(H,18,19)/b12-11+
InChIKeyBSLOYJBOZGVHEU-VAWYXSNFSA-N
XLogP4.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-(2,3-dihexoxyphenyl)prop-2-enoic acid
CID 151218954
(E)-3-[2-[2-(dipropylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 39102258
3-(2-undecoxyphenyl)prop-2-enoic acid
CID 139730297
3-[3-methoxy-2-[4-(methylamino)-4-oxobutoxy]phenyl]prop-2-enoic acid
CID 77011158
(E)-3-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid
CID 115514444
(E)-3-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 42184884
(E)-3-[3-methoxy-2-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid
CID 114472901
3-[3-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76905058
(E)-3-(2-but-3-ynoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471831
3-[2-(ethoxymethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 77066583
(E)-3-(3-methoxy-2-prop-2-enoxyphenyl)prop-2-enoic acid
CID 43471785
(E)-4-(3-hexoxy-2-methoxyphenyl)-2-oxobut-3-enoic acid
CID 82160648

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid (CID 43471820) is (E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid is CCCCCCCOc1c(/C=C/C(=O)O)cccc1OC.
What is the InChIKey of (E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid?
The InChIKey is BSLOYJBOZGVHEU-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H24O4/c1-3-4-5-6-7-13-21-17-14(11-12-16(18)19)9-8-10-15(17)20-2/h8-12H,3-7,13H2,1-2H3,(H,18,19)/b12-11+.
What are the key properties of (E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid?
(E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid has a molecular weight of 292.38 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 43471820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).