hexa-2,4-dienyl acetate

C8H12O2 — CID 15196

IUPAChexa-2,4-dienyl acetate
SMILESCC=CC=CCOC(C)=O
InChIInChI=1S/C8H12O2/c1-3-4-5-6-7-10-8(2)9/h3-6H,7H2,1-2H3
InChIKeyPXVKYPFROMBALG-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.68
Rot. Bonds3

About hexa-2,4-dienyl acetate

hexa-2,4-dienyl acetate (PubChem CID 15196) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is hexa-2,4-dienyl acetate.

Molecular Properties

Compound Namehexa-2,4-dienyl acetate
PubChem CID15196
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Namehexa-2,4-dienyl acetate
SMILESCC=CC=CCOC(C)=O
InChIInChI=1S/C8H12O2/c1-3-4-5-6-7-10-8(2)9/h3-6H,7H2,1-2H3
InChIKeyPXVKYPFROMBALG-UHFFFAOYSA-N
XLogP1.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.68
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

CID 1550470
CID 1550470
CID 11584
CID 11584
CID 6435833
CID 6435833
CID 5366039
CID 5366039
CID 5363491
CID 5363491
CID 6537958
CID 6537958
CID 86015
CID 86015
CID 5368950
CID 5368950
CID 6386721
CID 6386721
CID 5368972
CID 5368972
CID 5978897
CID 5978897
CID 643799
CID 643799

Frequently Asked Questions

What is the IUPAC name of hexa-2,4-dienyl acetate?
The IUPAC name of hexa-2,4-dienyl acetate (CID 15196) is hexa-2,4-dienyl acetate.
What is the SMILES notation for hexa-2,4-dienyl acetate?
The canonical SMILES for hexa-2,4-dienyl acetate is CC=CC=CCOC(C)=O.
What is the InChIKey of hexa-2,4-dienyl acetate?
The InChIKey is PXVKYPFROMBALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-3-4-5-6-7-10-8(2)9/h3-6H,7H2,1-2H3.
What are the key properties of hexa-2,4-dienyl acetate?
hexa-2,4-dienyl acetate has a molecular weight of 140.18 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-2,4-dienyl acetate is sourced from PubChem (CID 15196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).