(Z)-(1613C)hexadec-9-enoic acid

C16H30O2 — CID 171379046

IUPAC(Z)-(1613C)hexadec-9-enoic acid
SMILES[13CH3]CCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-/i1+1
InChIKeySECPZKHBENQXJG-OWYLKGLDSA-N
MW255.41 g/mol
LogP5.33
Rot. Bonds13

About (Z)-(1613C)hexadec-9-enoic acid

(Z)-(1613C)hexadec-9-enoic acid (PubChem CID 171379046) has the molecular formula C16H30O2 and a molecular weight of 255.41 g/mol. Its IUPAC name is (Z)-(1613C)hexadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-(1613C)hexadec-9-enoic acid
PubChem CID171379046
Molecular FormulaC16H30O2
Molecular Weight255.41 g/mol
Exact Mass255.23
IUPAC Name(Z)-(1613C)hexadec-9-enoic acid
SMILES[13CH3]CCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-/i1+1
InChIKeySECPZKHBENQXJG-OWYLKGLDSA-N
XLogP5.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500255.41
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

triacont-6-enoic acid
CID 169276816
(E)-hexadec-8-enoic acid
CID 6430788
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(E)-nonadec-7-enoic acid
CID 5312514
(7Z,15Z)-docosa-7,15-dienoic acid
CID 52921832
(23E,29E)-heptatriaconta-23,29-dienoic acid
CID 87652352
docosanoic acid;(Z)-icos-9-enoic acid
CID 159601642
icos-8-enoic acid
CID 53436342

Frequently Asked Questions

What is the IUPAC name of (Z)-(1613C)hexadec-9-enoic acid?
The IUPAC name of (Z)-(1613C)hexadec-9-enoic acid (CID 171379046) is (Z)-(1613C)hexadec-9-enoic acid.
What is the SMILES notation for (Z)-(1613C)hexadec-9-enoic acid?
The canonical SMILES for (Z)-(1613C)hexadec-9-enoic acid is [13CH3]CCCCC/C=C\CCCCCCCC(=O)O.
What is the InChIKey of (Z)-(1613C)hexadec-9-enoic acid?
The InChIKey is SECPZKHBENQXJG-OWYLKGLDSA-N. The full InChI is InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-/i1+1.
What are the key properties of (Z)-(1613C)hexadec-9-enoic acid?
(Z)-(1613C)hexadec-9-enoic acid has a molecular weight of 255.41 g/mol, XLogP of 5.33, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-(1613C)hexadec-9-enoic acid is sourced from PubChem (CID 171379046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).