(2Z,4Z)-6-octan-3-yloxy-6-oxohexa-2,4-dienoic acid

C14H22O4 — CID 174812128

IUPAC(2Z,4Z)-6-octan-3-yloxy-6-oxohexa-2,4-dienoic acid
SMILESCCCCCC(CC)OC(=O)/C=C\C=C/C(=O)O
InChIInChI=1S/C14H22O4/c1-3-5-6-9-12(4-2)18-14(17)11-8-7-10-13(15)16/h7-8,10-12H,3-6,9H2,1-2H3,(H,15,16)/b10-7-,11-8-
InChIKeyISBDVYNTWLDIHH-DEFDFUCDSA-N
MW254.33 g/mol
LogP3.09
Rot. Bonds9

About (2Z,4Z)-6-octan-3-yloxy-6-oxohexa-2,4-dienoic acid

(2Z,4Z)-6-octan-3-yloxy-6-oxohexa-2,4-dienoic acid (PubChem CID 174812128) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (2Z,4Z)-6-octan-3-yloxy-6-oxohexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4Z)-6-octan-3-yloxy-6-oxohexa-2,4-dienoic acid
PubChem CID174812128
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(2Z,4Z)-6-octan-3-yloxy-6-oxohexa-2,4-dienoic acid
SMILESCCCCCC(CC)OC(=O)/C=C\C=C/C(=O)O
InChIInChI=1S/C14H22O4/c1-3-5-6-9-12(4-2)18-14(17)11-8-7-10-13(15)16/h7-8,10-12H,3-6,9H2,1-2H3,(H,15,16)/b10-7-,11-8-
InChIKeyISBDVYNTWLDIHH-DEFDFUCDSA-N
XLogP3.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze (2Z,4Z)-6-octan-3-yloxy-6-oxohexa-2,4-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-4-oxo-4-pentadecan-6-yloxybut-2-enoic acid
CID 88546152
(E)-4-decan-5-yloxy-4-oxobut-2-enoic acid
CID 22719389
4-octadecan-9-yloxy-4-oxobut-2-enoic acid
CID 54294336
(Z)-4-icosan-9-yloxy-4-oxobut-2-enoic acid
CID 122673358
octan-3-yl prop-2-enoate;prop-2-enoic acid
CID 87087074
dipentan-3-yl hexa-2,4-dienedioate
CID 123772467
1-O-(2-hydroxyethyl) 4-O-octan-3-yl but-2-enedioate
CID 154097898
[(3S)-octan-3-yl] prop-2-enoate
CID 93001261
didodecan-5-yl (E)-but-2-enedioate
CID 87334763
dodecan-3-yl prop-2-enoate
CID 543279
henicosan-3-yl hydrogen carbonate
CID 87300438
ethanol;octan-3-yl prop-2-enoate
CID 158914224

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-6-octan-3-yloxy-6-oxohexa-2,4-dienoic acid?
The IUPAC name of (2Z,4Z)-6-octan-3-yloxy-6-oxohexa-2,4-dienoic acid (CID 174812128) is (2Z,4Z)-6-octan-3-yloxy-6-oxohexa-2,4-dienoic acid.
What is the SMILES notation for (2Z,4Z)-6-octan-3-yloxy-6-oxohexa-2,4-dienoic acid?
The canonical SMILES for (2Z,4Z)-6-octan-3-yloxy-6-oxohexa-2,4-dienoic acid is CCCCCC(CC)OC(=O)/C=C\C=C/C(=O)O.
What is the InChIKey of (2Z,4Z)-6-octan-3-yloxy-6-oxohexa-2,4-dienoic acid?
The InChIKey is ISBDVYNTWLDIHH-DEFDFUCDSA-N. The full InChI is InChI=1S/C14H22O4/c1-3-5-6-9-12(4-2)18-14(17)11-8-7-10-13(15)16/h7-8,10-12H,3-6,9H2,1-2H3,(H,15,16)/b10-7-,11-8-.
What are the key properties of (2Z,4Z)-6-octan-3-yloxy-6-oxohexa-2,4-dienoic acid?
(2Z,4Z)-6-octan-3-yloxy-6-oxohexa-2,4-dienoic acid has a molecular weight of 254.33 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-6-octan-3-yloxy-6-oxohexa-2,4-dienoic acid is sourced from PubChem (CID 174812128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).