ethyl 2-benzylocta-2,3-dienoate

C17H22O2 — CID 11701627

IUPACethyl 2-benzylocta-2,3-dienoate
SMILESCCCCC=C=C(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C17H22O2/c1-3-5-6-10-13-16(17(18)19-4-2)14-15-11-8-7-9-12-15/h7-12H,3-6,14H2,1-2H3
InChIKeyDMRFQUUPAIDXHA-UHFFFAOYSA-N
MW258.36 g/mol
LogP4.06
Rot. Bonds7

About ethyl 2-benzylocta-2,3-dienoate

ethyl 2-benzylocta-2,3-dienoate (PubChem CID 11701627) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is ethyl 2-benzylocta-2,3-dienoate.

Molecular Properties

Compound Nameethyl 2-benzylocta-2,3-dienoate
PubChem CID11701627
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Nameethyl 2-benzylocta-2,3-dienoate
SMILESCCCCC=C=C(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C17H22O2/c1-3-5-6-10-13-16(17(18)19-4-2)14-15-11-8-7-9-12-15/h7-12H,3-6,14H2,1-2H3
InChIKeyDMRFQUUPAIDXHA-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-methylocta-2,3-dienylbenzene
CID 42604070
ethyl 2-butylhepta-2,3-dienoate
CID 134898007
1-phenylnona-3,4-dien-2-one
CID 71537415
ethyl 2-benzyl-3-bromoprop-2-enoate
CID 54485927
ethyl 2-benzyl-5-cyclohexyl-5-hydroxypenta-2,3-dienoate
CID 102481419
ethyl 3-phenyl-2-sulfanylidenepropanoate
CID 54295653
ethyl 2-phenylacetate
CID 7590
ethyl (E)-2-benzyl-3-(4-methylphenyl)prop-2-enoate
CID 15851794
ethyl 2,4-dioxo-5-phenylpentanoate
CID 11085699
ethyl (Z)-3-hydroxy-2,4-diphenylbut-2-enoate
CID 134119528
azane;ethyl 2,3-dimethyl-4-phenylbut-2-enoate
CID 175226549
ethyl 2-phenylacetate;hydrate
CID 141257001

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzylocta-2,3-dienoate?
The IUPAC name of ethyl 2-benzylocta-2,3-dienoate (CID 11701627) is ethyl 2-benzylocta-2,3-dienoate.
What is the SMILES notation for ethyl 2-benzylocta-2,3-dienoate?
The canonical SMILES for ethyl 2-benzylocta-2,3-dienoate is CCCCC=C=C(Cc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 2-benzylocta-2,3-dienoate?
The InChIKey is DMRFQUUPAIDXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-3-5-6-10-13-16(17(18)19-4-2)14-15-11-8-7-9-12-15/h7-12H,3-6,14H2,1-2H3.
What are the key properties of ethyl 2-benzylocta-2,3-dienoate?
ethyl 2-benzylocta-2,3-dienoate has a molecular weight of 258.36 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzylocta-2,3-dienoate is sourced from PubChem (CID 11701627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).