propyl hepta-2,4,6-trienoate

C10H14O2 — CID 91134520

IUPACpropyl hepta-2,4,6-trienoate
SMILESC=CC=CC=CC(=O)OCCC
InChIInChI=1S/C10H14O2/c1-3-5-6-7-8-10(11)12-9-4-2/h3,5-8H,1,4,9H2,2H3
InChIKeyRUFIYXBSBGCEOF-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.24
Rot. Bonds5

About propyl hepta-2,4,6-trienoate

propyl hepta-2,4,6-trienoate (PubChem CID 91134520) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is propyl hepta-2,4,6-trienoate.

Molecular Properties

Compound Namepropyl hepta-2,4,6-trienoate
PubChem CID91134520
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Namepropyl hepta-2,4,6-trienoate
SMILESC=CC=CC=CC(=O)OCCC
InChIInChI=1S/C10H14O2/c1-3-5-6-7-8-10(11)12-9-4-2/h3,5-8H,1,4,9H2,2H3
InChIKeyRUFIYXBSBGCEOF-UHFFFAOYSA-N
XLogP2.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

ethyl (2E)-nona-2,4,6,8-tetraenoate
CID 149162972
2,2-diethoxyethyl (2E,4Z)-hepta-2,4,6-trienoate
CID 143310477
propyl 3-aminoprop-2-enoate
CID 154061664
diundecyl (2E,4E)-hexa-2,4-dienedioate
CID 87457796
propyl octadeca-2,4-dienoate
CID 87964592
propyl dodeca-2,4-dienoate
CID 91204454
carbamic acid;propyl prop-2-enoate
CID 87571569
strontium bis((E)-4-oxo-4-propoxybut-2-enoate)
CID 11524184
1-O-propyl 4-O-silyl but-2-enedioate
CID 154277223
butyl (2Z,4E)-hexa-2,4-dienoate
CID 92529716
propyl 5-methyl-4-oxohexa-2,5-dienoate
CID 175550756
2-hexa-2,4-dienoyloxyethyl hexa-2,4-dienoate
CID 54422088

Frequently Asked Questions

What is the IUPAC name of propyl hepta-2,4,6-trienoate?
The IUPAC name of propyl hepta-2,4,6-trienoate (CID 91134520) is propyl hepta-2,4,6-trienoate.
What is the SMILES notation for propyl hepta-2,4,6-trienoate?
The canonical SMILES for propyl hepta-2,4,6-trienoate is C=CC=CC=CC(=O)OCCC.
What is the InChIKey of propyl hepta-2,4,6-trienoate?
The InChIKey is RUFIYXBSBGCEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-3-5-6-7-8-10(11)12-9-4-2/h3,5-8H,1,4,9H2,2H3.
What are the key properties of propyl hepta-2,4,6-trienoate?
propyl hepta-2,4,6-trienoate has a molecular weight of 166.22 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl hepta-2,4,6-trienoate is sourced from PubChem (CID 91134520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).