[(3E)-penta-1,3-dien-3-yl] formate

C6H8O2 — CID 142087020

IUPAC[(3E)-penta-1,3-dien-3-yl] formate
SMILESC=C/C(=C\C)OC=O
InChIInChI=1S/C6H8O2/c1-3-6(4-2)8-5-7/h3-5H,1H2,2H3/b6-4+
InChIKeyMAJRXCBAUAIITF-GQCTYLIASA-N
MW112.13 g/mol
LogP1.25
Rot. Bonds3

About [(3E)-penta-1,3-dien-3-yl] formate

[(3E)-penta-1,3-dien-3-yl] formate (PubChem CID 142087020) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is [(3E)-penta-1,3-dien-3-yl] formate.

Molecular Properties

Compound Name[(3E)-penta-1,3-dien-3-yl] formate
PubChem CID142087020
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name[(3E)-penta-1,3-dien-3-yl] formate
SMILESC=C/C(=C\C)OC=O
InChIInChI=1S/C6H8O2/c1-3-6(4-2)8-5-7/h3-5H,1H2,2H3/b6-4+
InChIKeyMAJRXCBAUAIITF-GQCTYLIASA-N
XLogP1.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-propan-2-yloxypenta-1,3-diene
CID 123296318
(3E)-3-(difluoromethoxy)penta-1,3-diene
CID 143010384
2-penta-1,3-dien-3-yloxyacetic acid
CID 91026141
formyl 2-oxopropanoate
CID 57478633
[(E)-1-fluoroprop-1-enyl] formate
CID 173135116
1-fluoroprop-1-enyl formate
CID 173135117
(Z)-2-prop-2-enoxybut-2-enal
CID 87497193
diformyl pentanedioate
CID 57199083
3-formyloxy-5-penta-1,3-dien-3-yloxybenzoic acid
CID 76693458
[(3E)-penta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate
CID 15727159
diformyl octanedioate
CID 22123750
diformyl dodecanedioate
CID 57224405

Frequently Asked Questions

What is the IUPAC name of [(3E)-penta-1,3-dien-3-yl] formate?
The IUPAC name of [(3E)-penta-1,3-dien-3-yl] formate (CID 142087020) is [(3E)-penta-1,3-dien-3-yl] formate.
What is the SMILES notation for [(3E)-penta-1,3-dien-3-yl] formate?
The canonical SMILES for [(3E)-penta-1,3-dien-3-yl] formate is C=C/C(=C\C)OC=O.
What is the InChIKey of [(3E)-penta-1,3-dien-3-yl] formate?
The InChIKey is MAJRXCBAUAIITF-GQCTYLIASA-N. The full InChI is InChI=1S/C6H8O2/c1-3-6(4-2)8-5-7/h3-5H,1H2,2H3/b6-4+.
What are the key properties of [(3E)-penta-1,3-dien-3-yl] formate?
[(3E)-penta-1,3-dien-3-yl] formate has a molecular weight of 112.13 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-penta-1,3-dien-3-yl] formate is sourced from PubChem (CID 142087020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).