propan-2-yl (Z)-hexadec-9-enoate

C19H36O2 — CID 5352859

IUPACpropan-2-yl (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(C)C
InChIInChI=1S/C19H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3/h9-10,18H,4-8,11-17H2,1-3H3/b10-9-
InChIKeyVGLJNQYCGDBABV-KTKRTIGZSA-N
MW296.50 g/mol
LogP6.20
Rot. Bonds14

About propan-2-yl (Z)-hexadec-9-enoate

propan-2-yl (Z)-hexadec-9-enoate (PubChem CID 5352859) has the molecular formula C19H36O2 and a molecular weight of 296.50 g/mol. Its IUPAC name is propan-2-yl (Z)-hexadec-9-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-hexadec-9-enoate
PubChem CID5352859
Molecular FormulaC19H36O2
Molecular Weight296.50 g/mol
Exact Mass296.27
IUPAC Namepropan-2-yl (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(C)C
InChIInChI=1S/C19H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3/h9-10,18H,4-8,11-17H2,1-3H3/b10-9-
InChIKeyVGLJNQYCGDBABV-KTKRTIGZSA-N
XLogP6.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-hexadec-9-enoate?
The IUPAC name of propan-2-yl (Z)-hexadec-9-enoate (CID 5352859) is propan-2-yl (Z)-hexadec-9-enoate.
What is the SMILES notation for propan-2-yl (Z)-hexadec-9-enoate?
The canonical SMILES for propan-2-yl (Z)-hexadec-9-enoate is CCCCCC/C=C\CCCCCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl (Z)-hexadec-9-enoate?
The InChIKey is VGLJNQYCGDBABV-KTKRTIGZSA-N. The full InChI is InChI=1S/C19H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3/h9-10,18H,4-8,11-17H2,1-3H3/b10-9-.
What are the key properties of propan-2-yl (Z)-hexadec-9-enoate?
propan-2-yl (Z)-hexadec-9-enoate has a molecular weight of 296.50 g/mol, XLogP of 6.20, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-hexadec-9-enoate is sourced from PubChem (CID 5352859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).