butyl (2Z,4E)-hexa-2,4-dienoate

C10H16O2 — CID 92529716

IUPACbutyl (2Z,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C\C(=O)OCCCC
InChIInChI=1S/C10H16O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3,5,7-8H,4,6,9H2,1-2H3/b5-3+,8-7-
InChIKeySCVZKPKDMFXESQ-AXDYLVROSA-N
MW168.24 g/mol
LogP2.46
Rot. Bonds5

About butyl (2Z,4E)-hexa-2,4-dienoate

butyl (2Z,4E)-hexa-2,4-dienoate (PubChem CID 92529716) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is butyl (2Z,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Namebutyl (2Z,4E)-hexa-2,4-dienoate
PubChem CID92529716
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Namebutyl (2Z,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C\C(=O)OCCCC
InChIInChI=1S/C10H16O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3,5,7-8H,4,6,9H2,1-2H3/b5-3+,8-7-
InChIKeySCVZKPKDMFXESQ-AXDYLVROSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.46
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

potassium;butyl (2E,4E)-hexa-2,4-dienoate;hydride
CID 173308758
2-hexa-2,4-dienoyloxyethyl hexa-2,4-dienoate
CID 54422088
diundecyl (2E,4E)-hexa-2,4-dienedioate
CID 87457796
CID 57489595
CID 57489595
butane;dibutyl (Z)-but-2-enedioate;λ2-stannane
CID 173106858
5-(diethylamino)pentyl hexa-2,4-dienoate
CID 54508576
6-(diethylamino)hexyl (2E,4E)-hexa-2,4-dienoate
CID 21249786
dodecyl (E)-but-2-enoate
CID 5462914
butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate
CID 139958378
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
dibutyl (Z)-but-2-enedioate;ethane-1,2-diol
CID 175061979
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393

Frequently Asked Questions

What is the IUPAC name of butyl (2Z,4E)-hexa-2,4-dienoate?
The IUPAC name of butyl (2Z,4E)-hexa-2,4-dienoate (CID 92529716) is butyl (2Z,4E)-hexa-2,4-dienoate.
What is the SMILES notation for butyl (2Z,4E)-hexa-2,4-dienoate?
The canonical SMILES for butyl (2Z,4E)-hexa-2,4-dienoate is C/C=C/C=C\C(=O)OCCCC.
What is the InChIKey of butyl (2Z,4E)-hexa-2,4-dienoate?
The InChIKey is SCVZKPKDMFXESQ-AXDYLVROSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3,5,7-8H,4,6,9H2,1-2H3/b5-3+,8-7-.
What are the key properties of butyl (2Z,4E)-hexa-2,4-dienoate?
butyl (2Z,4E)-hexa-2,4-dienoate has a molecular weight of 168.24 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2Z,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 92529716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).