4-(2-ethylhexoxycarbonyl)penta-2,4-dienoic acid;styrene

C22H30O4 — CID 87319576

IUPAC4-(2-ethylhexoxycarbonyl)penta-2,4-dienoic acid;styrene
SMILESC=C(C=CC(=O)O)C(=O)OCC(CC)CCCC.C=Cc1ccccc1
InChIInChI=1S/C14H22O4.C8H8/c1-4-6-7-12(5-2)10-18-14(17)11(3)8-9-13(15)16;1-2-8-6-4-3-5-7-8/h8-9,12H,3-7,10H2,1-2H3,(H,15,16);2-7H,1H2
InChIKeyNCAFXVWSGKMGPD-UHFFFAOYSA-N
MW358.48 g/mol
LogP5.27
Rot. Bonds10

About 4-(2-ethylhexoxycarbonyl)penta-2,4-dienoic acid;styrene

4-(2-ethylhexoxycarbonyl)penta-2,4-dienoic acid;styrene (PubChem CID 87319576) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 4-(2-ethylhexoxycarbonyl)penta-2,4-dienoic acid;styrene.

Molecular Properties

Compound Name4-(2-ethylhexoxycarbonyl)penta-2,4-dienoic acid;styrene
PubChem CID87319576
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name4-(2-ethylhexoxycarbonyl)penta-2,4-dienoic acid;styrene
SMILESC=C(C=CC(=O)O)C(=O)OCC(CC)CCCC.C=Cc1ccccc1
InChIInChI=1S/C14H22O4.C8H8/c1-4-6-7-12(5-2)10-18-14(17)11(3)8-9-13(15)16;1-2-8-6-4-3-5-7-8/h8-9,12H,3-7,10H2,1-2H3,(H,15,16);2-7H,1H2
InChIKeyNCAFXVWSGKMGPD-UHFFFAOYSA-N
XLogP5.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.48
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-butoxycarbonylpenta-2,4-dienoic acid;butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid
CID 173249539
4-(2-ethylhexoxycarbonyl)-2-methyl-1-(prop-2-enoylamino)pent-4-ene-1-sulfonic acid;styrene
CID 118321522
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
2-ethylhexyl 2,3-diphenylprop-2-enoate
CID 66844667
2-ethylhexyl 2-methylidenebutanoate;prop-2-enoic acid
CID 134325468
tert-butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;propane-1,2-diol;bis(prop-2-enoic acid);styrene
CID 170851505
dibutyl but-2-enedioate;styrene
CID 70528436
2-ethylhexyl 2-methylprop-2-enoate;2-methylidene-5-phenylpent-4-enoic acid
CID 67332717
2-ethylhexyl 5-phenylpenta-2,4-dienoate
CID 139603020
4-ethoxy-4-oxobut-2-enoic acid;styrene
CID 67582613
(Z)-4-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-4-oxobut-2-enoic acid
CID 174444791
2-ethylhexyl 2,3-dimethoxy-3-phenylprop-2-enoate
CID 175186359

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylhexoxycarbonyl)penta-2,4-dienoic acid;styrene?
The IUPAC name of 4-(2-ethylhexoxycarbonyl)penta-2,4-dienoic acid;styrene (CID 87319576) is 4-(2-ethylhexoxycarbonyl)penta-2,4-dienoic acid;styrene.
What is the SMILES notation for 4-(2-ethylhexoxycarbonyl)penta-2,4-dienoic acid;styrene?
The canonical SMILES for 4-(2-ethylhexoxycarbonyl)penta-2,4-dienoic acid;styrene is C=C(C=CC(=O)O)C(=O)OCC(CC)CCCC.C=Cc1ccccc1.
What is the InChIKey of 4-(2-ethylhexoxycarbonyl)penta-2,4-dienoic acid;styrene?
The InChIKey is NCAFXVWSGKMGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4.C8H8/c1-4-6-7-12(5-2)10-18-14(17)11(3)8-9-13(15)16;1-2-8-6-4-3-5-7-8/h8-9,12H,3-7,10H2,1-2H3,(H,15,16);2-7H,1H2.
What are the key properties of 4-(2-ethylhexoxycarbonyl)penta-2,4-dienoic acid;styrene?
4-(2-ethylhexoxycarbonyl)penta-2,4-dienoic acid;styrene has a molecular weight of 358.48 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylhexoxycarbonyl)penta-2,4-dienoic acid;styrene is sourced from PubChem (CID 87319576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).