acetyl butanoate;(9Z,12Z)-octadeca-9,12-dienoic acid

C24H42O5 — CID 174570396

IUPACacetyl butanoate;(9Z,12Z)-octadeca-9,12-dienoic acid
SMILESCCCC(=O)OC(C)=O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H32O2.C6H10O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-4-6(8)9-5(2)7/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);3-4H2,1-2H3/b7-6-,10-9-;
InChIKeyJPEJAQNLVOREBU-NBTZWHCOSA-N
MW410.60 g/mol
LogP6.76
Rot. Bonds16

About acetyl butanoate;(9Z,12Z)-octadeca-9,12-dienoic acid

acetyl butanoate;(9Z,12Z)-octadeca-9,12-dienoic acid (PubChem CID 174570396) has the molecular formula C24H42O5 and a molecular weight of 410.60 g/mol. Its IUPAC name is acetyl butanoate;(9Z,12Z)-octadeca-9,12-dienoic acid.

Molecular Properties

Compound Nameacetyl butanoate;(9Z,12Z)-octadeca-9,12-dienoic acid
PubChem CID174570396
Molecular FormulaC24H42O5
Molecular Weight410.60 g/mol
Exact Mass410.30
IUPAC Nameacetyl butanoate;(9Z,12Z)-octadeca-9,12-dienoic acid
SMILESCCCC(=O)OC(C)=O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H32O2.C6H10O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-4-6(8)9-5(2)7/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);3-4H2,1-2H3/b7-6-,10-9-;
InChIKeyJPEJAQNLVOREBU-NBTZWHCOSA-N
XLogP6.76
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

acetic acid;acetyl (Z)-octadec-9-enoate
CID 175114309
acetyl (Z)-octadec-9-enoate
CID 11174744
heptacosa-14,17-dienoic acid
CID 169276989
tetracosa-9,12,15,18-tetraenoic acid
CID 75955148
(9E,12E)-(113C)octadeca-9,12-dienoic acid
CID 171042521
(9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid
CID 14647994
(23Z,26Z)-tetratriaconta-23,26-dienoic acid
CID 165284032
(10E,13E)-nonadeca-10,13-dienoic acid
CID 5312516
octacosa-10,13,16-trienoic acid
CID 169277248
triaconta-18,21-dienoic acid
CID 169276961
octacosa-15,18-dienoic acid
CID 169277492
(7Z)-docosa-7,10,13,16-tetraenoic acid
CID 87131782

Frequently Asked Questions

What is the IUPAC name of acetyl butanoate;(9Z,12Z)-octadeca-9,12-dienoic acid?
The IUPAC name of acetyl butanoate;(9Z,12Z)-octadeca-9,12-dienoic acid (CID 174570396) is acetyl butanoate;(9Z,12Z)-octadeca-9,12-dienoic acid.
What is the SMILES notation for acetyl butanoate;(9Z,12Z)-octadeca-9,12-dienoic acid?
The canonical SMILES for acetyl butanoate;(9Z,12Z)-octadeca-9,12-dienoic acid is CCCC(=O)OC(C)=O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.
What is the InChIKey of acetyl butanoate;(9Z,12Z)-octadeca-9,12-dienoic acid?
The InChIKey is JPEJAQNLVOREBU-NBTZWHCOSA-N. The full InChI is InChI=1S/C18H32O2.C6H10O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-4-6(8)9-5(2)7/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);3-4H2,1-2H3/b7-6-,10-9-;.
What are the key properties of acetyl butanoate;(9Z,12Z)-octadeca-9,12-dienoic acid?
acetyl butanoate;(9Z,12Z)-octadeca-9,12-dienoic acid has a molecular weight of 410.60 g/mol, XLogP of 6.76, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl butanoate;(9Z,12Z)-octadeca-9,12-dienoic acid is sourced from PubChem (CID 174570396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).