9-propylheptadec-14-enyl 2-methylprop-2-enoate

C24H44O2 — CID 118117624

IUPAC9-propylheptadec-14-enyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCC(CCC)CCCCC=CCC
InChIInChI=1S/C24H44O2/c1-5-7-8-9-12-15-19-23(18-6-2)20-16-13-10-11-14-17-21-26-24(25)22(3)4/h7-8,23H,3,5-6,9-21H2,1-2,4H3
InChIKeyNKBQGHFFYGGLDF-UHFFFAOYSA-N
MW364.61 g/mol
LogP7.78
Rot. Bonds18

About 9-propylheptadec-14-enyl 2-methylprop-2-enoate

9-propylheptadec-14-enyl 2-methylprop-2-enoate (PubChem CID 118117624) has the molecular formula C24H44O2 and a molecular weight of 364.61 g/mol. Its IUPAC name is 9-propylheptadec-14-enyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name9-propylheptadec-14-enyl 2-methylprop-2-enoate
PubChem CID118117624
Molecular FormulaC24H44O2
Molecular Weight364.61 g/mol
Exact Mass364.33
IUPAC Name9-propylheptadec-14-enyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCC(CCC)CCCCC=CCC
InChIInChI=1S/C24H44O2/c1-5-7-8-9-12-15-19-23(18-6-2)20-16-13-10-11-14-17-21-26-24(25)22(3)4/h7-8,23H,3,5-6,9-21H2,1-2,4H3
InChIKeyNKBQGHFFYGGLDF-UHFFFAOYSA-N
XLogP7.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.61
LogP ≤ 57.78
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8-propyltetradecyl 2-methylprop-2-enoate
CID 156690480
[(Z)-octadec-9-enyl] 2-methylprop-2-enoate
CID 6436390
[(9Z,12Z)-octadeca-9,12-dienyl] 2-methylprop-2-enoate
CID 86733419
5-ethyloctadecyl 2-methylprop-2-enoate
CID 87137443
[7-ethyl-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 155725182
[(Z)-19-oxotetratriacont-9-enyl] 2-methylprop-2-enoate
CID 141330301
3-butylhexadecyl 2-methylprop-2-enoate
CID 140601631
[9-hydroxy-8-(hydroxymethyl)nonyl] 2-methylprop-2-enoate
CID 23046622
2-octadec-9-enoxyethyl 2-methylprop-2-enoate
CID 90778770
[(Z)-tridec-10-enyl] acetate
CID 13086957
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
octatetracontyl 2-methylprop-2-enoate
CID 141233444

Frequently Asked Questions

What is the IUPAC name of 9-propylheptadec-14-enyl 2-methylprop-2-enoate?
The IUPAC name of 9-propylheptadec-14-enyl 2-methylprop-2-enoate (CID 118117624) is 9-propylheptadec-14-enyl 2-methylprop-2-enoate.
What is the SMILES notation for 9-propylheptadec-14-enyl 2-methylprop-2-enoate?
The canonical SMILES for 9-propylheptadec-14-enyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCC(CCC)CCCCC=CCC.
What is the InChIKey of 9-propylheptadec-14-enyl 2-methylprop-2-enoate?
The InChIKey is NKBQGHFFYGGLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O2/c1-5-7-8-9-12-15-19-23(18-6-2)20-16-13-10-11-14-17-21-26-24(25)22(3)4/h7-8,23H,3,5-6,9-21H2,1-2,4H3.
What are the key properties of 9-propylheptadec-14-enyl 2-methylprop-2-enoate?
9-propylheptadec-14-enyl 2-methylprop-2-enoate has a molecular weight of 364.61 g/mol, XLogP of 7.78, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-propylheptadec-14-enyl 2-methylprop-2-enoate is sourced from PubChem (CID 118117624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).