acetic acid;octa-1,3-dien-1-imine

C14H25NO6 — CID 157214800

IUPACacetic acid;octa-1,3-dien-1-imine
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CCCCC=CC=C=N
InChIInChI=1S/C8H13N.3C2H4O2/c1-2-3-4-5-6-7-8-9;3*1-2(3)4/h5-7,9H,2-4H2,1H3;3*1H3,(H,3,4)
InChIKeyASHGVQHNEYECQU-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.81
Rot. Bonds4

About acetic acid;octa-1,3-dien-1-imine

acetic acid;octa-1,3-dien-1-imine (PubChem CID 157214800) has the molecular formula C14H25NO6 and a molecular weight of 303.36 g/mol. Its IUPAC name is acetic acid;octa-1,3-dien-1-imine.

Molecular Properties

Compound Nameacetic acid;octa-1,3-dien-1-imine
PubChem CID157214800
Molecular FormulaC14H25NO6
Molecular Weight303.36 g/mol
Exact Mass303.17
IUPAC Nameacetic acid;octa-1,3-dien-1-imine
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CCCCC=CC=C=N
InChIInChI=1S/C8H13N.3C2H4O2/c1-2-3-4-5-6-7-8-9;3*1-2(3)4/h5-7,9H,2-4H2,1H3;3*1H3,(H,3,4)
InChIKeyASHGVQHNEYECQU-UHFFFAOYSA-N
XLogP2.81
TPSA135.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E)-octa-1,3-dien-1-imine
CID 173211592
acetic acid;(E)-tetradec-7-ene
CID 174697247
acetic acid;(Z)-dec-3-ene
CID 174912778
(2E,4E,8E)-tetradeca-2,4,8-trienoic acid
CID 88513296
acetic acid;hexadec-10-en-1-ol
CID 71444791
acetic acid;(Z)-tridec-3-en-1-ol
CID 175355445
acetic acid;(Z)-octadec-2-en-1-ol
CID 175144339
(2Z,4E)-deca-2,4-dienoic acid
CID 5282780
acetic acid;(Z)-tetradec-8-en-1-ol
CID 175504388
acetic acid;tetradeca-1,9-dien-1-ol
CID 175076065
carbonic acid;(Z)-octadec-9-ene
CID 87599003
methanediimine;(Z)-octadec-9-enoic acid
CID 174825633

Frequently Asked Questions

What is the IUPAC name of acetic acid;octa-1,3-dien-1-imine?
The IUPAC name of acetic acid;octa-1,3-dien-1-imine (CID 157214800) is acetic acid;octa-1,3-dien-1-imine.
What is the SMILES notation for acetic acid;octa-1,3-dien-1-imine?
The canonical SMILES for acetic acid;octa-1,3-dien-1-imine is CC(=O)O.CC(=O)O.CC(=O)O.CCCCC=CC=C=N.
What is the InChIKey of acetic acid;octa-1,3-dien-1-imine?
The InChIKey is ASHGVQHNEYECQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N.3C2H4O2/c1-2-3-4-5-6-7-8-9;3*1-2(3)4/h5-7,9H,2-4H2,1H3;3*1H3,(H,3,4).
What are the key properties of acetic acid;octa-1,3-dien-1-imine?
acetic acid;octa-1,3-dien-1-imine has a molecular weight of 303.36 g/mol, XLogP of 2.81, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;octa-1,3-dien-1-imine is sourced from PubChem (CID 157214800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).