(E)-3-[2,5-dibutyl-4-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid

C20H26O4 — CID 57408263

IUPAC(E)-3-[2,5-dibutyl-4-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid
SMILESCCCCc1cc(/C=C/C(=O)O)c(CCCC)cc1/C=C/C(=O)O
InChIInChI=1S/C20H26O4/c1-3-5-7-15-13-18(10-12-20(23)24)16(8-6-4-2)14-17(15)9-11-19(21)22/h9-14H,3-8H2,1-2H3,(H,21,22)(H,23,24)/b11-9+,12-10+
InChIKeyDASCICAGOWAVLA-WGDLNXRISA-N
MW330.42 g/mol
LogP4.57
Rot. Bonds10

About (E)-3-[2,5-dibutyl-4-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid

(E)-3-[2,5-dibutyl-4-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid (PubChem CID 57408263) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (E)-3-[2,5-dibutyl-4-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2,5-dibutyl-4-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid
PubChem CID57408263
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(E)-3-[2,5-dibutyl-4-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid
SMILESCCCCc1cc(/C=C/C(=O)O)c(CCCC)cc1/C=C/C(=O)O
InChIInChI=1S/C20H26O4/c1-3-5-7-15-13-18(10-12-20(23)24)16(8-6-4-2)14-17(15)9-11-19(21)22/h9-14H,3-8H2,1-2H3,(H,21,22)(H,23,24)/b11-9+,12-10+
InChIKeyDASCICAGOWAVLA-WGDLNXRISA-N
XLogP4.57
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-butyl-4-formylphenyl)prop-2-enoic acid
CID 87227911
methyl 3-[2,5-didodecyl-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 67120808
(E)-3-(4-nitrosooxy-2-octylphenyl)prop-2-enoic acid
CID 174560744
(E)-3-(4-fluoro-2-propylphenyl)prop-2-enoic acid
CID 66856961
3-(2,4-dibutylphenyl)prop-2-enamide
CID 175009231
3-(2,5-diethylphenyl)prop-2-enoic acid
CID 73455983
(E)-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 58111807
(E)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-carboxyethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]prop-2-enoic acid
CID 102032929
(E)-3-[4-[2-(2,4-dibutylphenyl)propyl]phenyl]prop-2-enoic acid
CID 142130405
3-(4-butyl-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 141429039
(2E,4E)-5-(2-pentylphenyl)penta-2,4-dienoic acid
CID 135262732
4,5-dibutylphthalic acid
CID 57316661

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,5-dibutyl-4-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2,5-dibutyl-4-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid (CID 57408263) is (E)-3-[2,5-dibutyl-4-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2,5-dibutyl-4-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2,5-dibutyl-4-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid is CCCCc1cc(/C=C/C(=O)O)c(CCCC)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2,5-dibutyl-4-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid?
The InChIKey is DASCICAGOWAVLA-WGDLNXRISA-N. The full InChI is InChI=1S/C20H26O4/c1-3-5-7-15-13-18(10-12-20(23)24)16(8-6-4-2)14-17(15)9-11-19(21)22/h9-14H,3-8H2,1-2H3,(H,21,22)(H,23,24)/b11-9+,12-10+.
What are the key properties of (E)-3-[2,5-dibutyl-4-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid?
(E)-3-[2,5-dibutyl-4-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid has a molecular weight of 330.42 g/mol, XLogP of 4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,5-dibutyl-4-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 57408263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).