ethyl 4-[(3Z,5E)-4,5-diethylocta-3,5-dien-3-yl]benzoate

C21H30O2 — CID 10969057

IUPACethyl 4-[(3Z,5E)-4,5-diethylocta-3,5-dien-3-yl]benzoate
SMILESCC/C=C(CC)/C(CC)=C(/CC)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C21H30O2/c1-6-11-16(7-2)19(8-3)20(9-4)17-12-14-18(15-13-17)21(22)23-10-5/h11-15H,6-10H2,1-5H3/b16-11+,20-19-
InChIKeyIOYRRQYBPQPLOG-DOXJHMMXSA-N
MW314.47 g/mol
LogP6.18
Rot. Bonds8

About ethyl 4-[(3Z,5E)-4,5-diethylocta-3,5-dien-3-yl]benzoate

ethyl 4-[(3Z,5E)-4,5-diethylocta-3,5-dien-3-yl]benzoate (PubChem CID 10969057) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is ethyl 4-[(3Z,5E)-4,5-diethylocta-3,5-dien-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3Z,5E)-4,5-diethylocta-3,5-dien-3-yl]benzoate
PubChem CID10969057
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Nameethyl 4-[(3Z,5E)-4,5-diethylocta-3,5-dien-3-yl]benzoate
SMILESCC/C=C(CC)/C(CC)=C(/CC)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C21H30O2/c1-6-11-16(7-2)19(8-3)20(9-4)17-12-14-18(15-13-17)21(22)23-10-5/h11-15H,6-10H2,1-5H3/b16-11+,20-19-
InChIKeyIOYRRQYBPQPLOG-DOXJHMMXSA-N
XLogP6.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-ethoxycarbonylphenyl)-λ2-stannane
CID 173440121
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-octa-3,5-dien-4-yloxycarbonyloxybenzoate
CID 91097231
bis(4-ethoxycarbonylphenyl) (Z)-but-2-enedioate
CID 58764671
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-aminobenzoate
CID 2337
ethyl 4-[(Z)-but-2-en-2-yl]benzoate
CID 145025321
ethyl 4-prop-2-enoylbenzoate
CID 14093547
ethyl 4-[(E)-dec-5-en-5-yl]benzoate
CID 102307363
butane;ethyl 4-aminobenzoate
CID 67389405
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3Z,5E)-4,5-diethylocta-3,5-dien-3-yl]benzoate?
The IUPAC name of ethyl 4-[(3Z,5E)-4,5-diethylocta-3,5-dien-3-yl]benzoate (CID 10969057) is ethyl 4-[(3Z,5E)-4,5-diethylocta-3,5-dien-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[(3Z,5E)-4,5-diethylocta-3,5-dien-3-yl]benzoate?
The canonical SMILES for ethyl 4-[(3Z,5E)-4,5-diethylocta-3,5-dien-3-yl]benzoate is CC/C=C(CC)/C(CC)=C(/CC)c1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[(3Z,5E)-4,5-diethylocta-3,5-dien-3-yl]benzoate?
The InChIKey is IOYRRQYBPQPLOG-DOXJHMMXSA-N. The full InChI is InChI=1S/C21H30O2/c1-6-11-16(7-2)19(8-3)20(9-4)17-12-14-18(15-13-17)21(22)23-10-5/h11-15H,6-10H2,1-5H3/b16-11+,20-19-.
What are the key properties of ethyl 4-[(3Z,5E)-4,5-diethylocta-3,5-dien-3-yl]benzoate?
ethyl 4-[(3Z,5E)-4,5-diethylocta-3,5-dien-3-yl]benzoate has a molecular weight of 314.47 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3Z,5E)-4,5-diethylocta-3,5-dien-3-yl]benzoate is sourced from PubChem (CID 10969057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).