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

C21H40O2 — CID 5356108

IUPACpropan-2-yl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(C)C
InChIInChI=1S/C21H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3/h11-12,20H,4-10,13-19H2,1-3H3/b12-11-
InChIKeyPZQSQRCNMZGWFT-QXMHVHEDSA-N
MW324.55 g/mol
LogP6.98
Rot. Bonds16

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

propan-2-yl (Z)-octadec-9-enoate (PubChem CID 5356108) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is propan-2-yl (Z)-octadec-9-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-octadec-9-enoate
PubChem CID5356108
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Namepropan-2-yl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(C)C
InChIInChI=1S/C21H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3/h11-12,20H,4-10,13-19H2,1-3H3/b12-11-
InChIKeyPZQSQRCNMZGWFT-QXMHVHEDSA-N
XLogP6.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.98
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)-octadec-9-enoate?
The IUPAC name of propan-2-yl (Z)-octadec-9-enoate (CID 5356108) is propan-2-yl (Z)-octadec-9-enoate.
What is the SMILES notation for propan-2-yl (Z)-octadec-9-enoate?
The canonical SMILES for propan-2-yl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl (Z)-octadec-9-enoate?
The InChIKey is PZQSQRCNMZGWFT-QXMHVHEDSA-N. The full InChI is InChI=1S/C21H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3/h11-12,20H,4-10,13-19H2,1-3H3/b12-11-.
What are the key properties of propan-2-yl (Z)-octadec-9-enoate?
propan-2-yl (Z)-octadec-9-enoate has a molecular weight of 324.55 g/mol, XLogP of 6.98, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-octadec-9-enoate is sourced from PubChem (CID 5356108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).