octadecan-9-yl 2-methylprop-2-enoate

C22H42O2 — CID 87240190

IUPACoctadecan-9-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCCCCCC)CCCCCCCCC
InChIInChI=1S/C22H42O2/c1-5-7-9-11-13-15-17-19-21(24-22(23)20(3)4)18-16-14-12-10-8-6-2/h21H,3,5-19H2,1-2,4H3
InChIKeyHHHUOFLRVOJBBN-UHFFFAOYSA-N
MW338.58 g/mol
LogP7.37
Rot. Bonds17

About octadecan-9-yl 2-methylprop-2-enoate

octadecan-9-yl 2-methylprop-2-enoate (PubChem CID 87240190) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is octadecan-9-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Nameoctadecan-9-yl 2-methylprop-2-enoate
PubChem CID87240190
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Nameoctadecan-9-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCCCCCC)CCCCCCCCC
InChIInChI=1S/C22H42O2/c1-5-7-9-11-13-15-17-19-21(24-22(23)20(3)4)18-16-14-12-10-8-6-2/h21H,3,5-19H2,1-2,4H3
InChIKeyHHHUOFLRVOJBBN-UHFFFAOYSA-N
XLogP7.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of octadecan-9-yl 2-methylprop-2-enoate?
The IUPAC name of octadecan-9-yl 2-methylprop-2-enoate (CID 87240190) is octadecan-9-yl 2-methylprop-2-enoate.
What is the SMILES notation for octadecan-9-yl 2-methylprop-2-enoate?
The canonical SMILES for octadecan-9-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCCCCCCC)CCCCCCCCC.
What is the InChIKey of octadecan-9-yl 2-methylprop-2-enoate?
The InChIKey is HHHUOFLRVOJBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2/c1-5-7-9-11-13-15-17-19-21(24-22(23)20(3)4)18-16-14-12-10-8-6-2/h21H,3,5-19H2,1-2,4H3.
What are the key properties of octadecan-9-yl 2-methylprop-2-enoate?
octadecan-9-yl 2-methylprop-2-enoate has a molecular weight of 338.58 g/mol, XLogP of 7.37, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecan-9-yl 2-methylprop-2-enoate is sourced from PubChem (CID 87240190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).