[(Z)-non-2-enyl] octanoate;octanoic acid

C25H48O4 — CID 175155639

IUPAC[(Z)-non-2-enyl] octanoate;octanoic acid
SMILESCCCCCC/C=C\COC(=O)CCCCCCC.CCCCCCCC(=O)O
InChIInChI=1S/C17H32O2.C8H16O2/c1-3-5-7-9-10-12-14-16-19-17(18)15-13-11-8-6-4-2;1-2-3-4-5-6-7-8(9)10/h12,14H,3-11,13,15-16H2,1-2H3;2-7H2,1H3,(H,9,10)/b14-12-;
InChIKeyDEZBHCGARQVKJD-CTMPBGLUSA-N
MW412.66 g/mol
LogP7.85
Rot. Bonds19

About [(Z)-non-2-enyl] octanoate;octanoic acid

[(Z)-non-2-enyl] octanoate;octanoic acid (PubChem CID 175155639) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is [(Z)-non-2-enyl] octanoate;octanoic acid.

Molecular Properties

Compound Name[(Z)-non-2-enyl] octanoate;octanoic acid
PubChem CID175155639
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Name[(Z)-non-2-enyl] octanoate;octanoic acid
SMILESCCCCCC/C=C\COC(=O)CCCCCCC.CCCCCCCC(=O)O
InChIInChI=1S/C17H32O2.C8H16O2/c1-3-5-7-9-10-12-14-16-19-17(18)15-13-11-8-6-4-2;1-2-3-4-5-6-7-8(9)10/h12,14H,3-11,13,15-16H2,1-2H3;2-7H2,1H3,(H,9,10)/b14-12-;
InChIKeyDEZBHCGARQVKJD-CTMPBGLUSA-N
XLogP7.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(Z)-non-2-enoxy]-7-oxoheptanoic acid
CID 155235780
oct-2-enyl hexadecanoate
CID 154498237
[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
CID 5355450
[(Z)-non-2-enyl] decanoate
CID 88564768
4-octadec-2-enoxy-4-oxobutanoic acid
CID 54223186
ethyl (Z)-octadec-9-enoate;(Z)-octadec-9-enoic acid
CID 135354246
ethyl octadec-9-enoate;octadec-9-enoic acid
CID 173380169
bis[(E)-pentadec-2-enyl] butanedioate
CID 87799324
17-docos-13-enoyloxyheptadecanoic acid
CID 166098020
27-tetracos-15-enoyloxyheptacosanoic acid
CID 166098088
27-octadec-9-enoyloxyheptacosanoic acid
CID 54307945
12-icos-13-enoyloxydodecanoic acid
CID 166098152

Frequently Asked Questions

What is the IUPAC name of [(Z)-non-2-enyl] octanoate;octanoic acid?
The IUPAC name of [(Z)-non-2-enyl] octanoate;octanoic acid (CID 175155639) is [(Z)-non-2-enyl] octanoate;octanoic acid.
What is the SMILES notation for [(Z)-non-2-enyl] octanoate;octanoic acid?
The canonical SMILES for [(Z)-non-2-enyl] octanoate;octanoic acid is CCCCCC/C=C\COC(=O)CCCCCCC.CCCCCCCC(=O)O.
What is the InChIKey of [(Z)-non-2-enyl] octanoate;octanoic acid?
The InChIKey is DEZBHCGARQVKJD-CTMPBGLUSA-N. The full InChI is InChI=1S/C17H32O2.C8H16O2/c1-3-5-7-9-10-12-14-16-19-17(18)15-13-11-8-6-4-2;1-2-3-4-5-6-7-8(9)10/h12,14H,3-11,13,15-16H2,1-2H3;2-7H2,1H3,(H,9,10)/b14-12-;.
What are the key properties of [(Z)-non-2-enyl] octanoate;octanoic acid?
[(Z)-non-2-enyl] octanoate;octanoic acid has a molecular weight of 412.66 g/mol, XLogP of 7.85, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-non-2-enyl] octanoate;octanoic acid is sourced from PubChem (CID 175155639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).