[(Z)-16-methylheptadec-9-enyl] 2-methylpropanoate

C22H42O2 — CID 56936019

IUPAC[(Z)-16-methylheptadec-9-enyl] 2-methylpropanoate
SMILESCC(C)CCCCC/C=C\CCCCCCCCOC(=O)C(C)C
InChIInChI=1S/C22H42O2/c1-20(2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-24-22(23)21(3)4/h6,8,20-21H,5,7,9-19H2,1-4H3/b8-6-
InChIKeyULNXKSFWDNHBAD-VURMDHGXSA-N
MW338.58 g/mol
LogP7.08
Rot. Bonds16

About [(Z)-16-methylheptadec-9-enyl] 2-methylpropanoate

[(Z)-16-methylheptadec-9-enyl] 2-methylpropanoate (PubChem CID 56936019) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is [(Z)-16-methylheptadec-9-enyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(Z)-16-methylheptadec-9-enyl] 2-methylpropanoate
PubChem CID56936019
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Name[(Z)-16-methylheptadec-9-enyl] 2-methylpropanoate
SMILESCC(C)CCCCC/C=C\CCCCCCCCOC(=O)C(C)C
InChIInChI=1S/C22H42O2/c1-20(2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-24-22(23)21(3)4/h6,8,20-21H,5,7,9-19H2,1-4H3/b8-6-
InChIKeyULNXKSFWDNHBAD-VURMDHGXSA-N
XLogP7.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 57.08
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 [(Z)-16-methylheptadec-9-enyl] 2-methylpropanoate?
The IUPAC name of [(Z)-16-methylheptadec-9-enyl] 2-methylpropanoate (CID 56936019) is [(Z)-16-methylheptadec-9-enyl] 2-methylpropanoate.
What is the SMILES notation for [(Z)-16-methylheptadec-9-enyl] 2-methylpropanoate?
The canonical SMILES for [(Z)-16-methylheptadec-9-enyl] 2-methylpropanoate is CC(C)CCCCC/C=C\CCCCCCCCOC(=O)C(C)C.
What is the InChIKey of [(Z)-16-methylheptadec-9-enyl] 2-methylpropanoate?
The InChIKey is ULNXKSFWDNHBAD-VURMDHGXSA-N. The full InChI is InChI=1S/C22H42O2/c1-20(2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-24-22(23)21(3)4/h6,8,20-21H,5,7,9-19H2,1-4H3/b8-6-.
What are the key properties of [(Z)-16-methylheptadec-9-enyl] 2-methylpropanoate?
[(Z)-16-methylheptadec-9-enyl] 2-methylpropanoate has a molecular weight of 338.58 g/mol, XLogP of 7.08, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-16-methylheptadec-9-enyl] 2-methylpropanoate is sourced from PubChem (CID 56936019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).