(1-chloro-2-methyl-1-oxopropan-2-yl) undec-2-enoate

C15H25ClO3 — CID 54299789

IUPAC(1-chloro-2-methyl-1-oxopropan-2-yl) undec-2-enoate
SMILESCCCCCCCCC=CC(=O)OC(C)(C)C(=O)Cl
InChIInChI=1S/C15H25ClO3/c1-4-5-6-7-8-9-10-11-12-13(17)19-15(2,3)14(16)18/h11-12H,4-10H2,1-3H3
InChIKeySDJVCVAKBIXSCO-UHFFFAOYSA-N
MW288.81 g/mol
LogP4.38
Rot. Bonds10

About (1-chloro-2-methyl-1-oxopropan-2-yl) undec-2-enoate

(1-chloro-2-methyl-1-oxopropan-2-yl) undec-2-enoate (PubChem CID 54299789) has the molecular formula C15H25ClO3 and a molecular weight of 288.81 g/mol. Its IUPAC name is (1-chloro-2-methyl-1-oxopropan-2-yl) undec-2-enoate.

Molecular Properties

Compound Name(1-chloro-2-methyl-1-oxopropan-2-yl) undec-2-enoate
PubChem CID54299789
Molecular FormulaC15H25ClO3
Molecular Weight288.81 g/mol
Exact Mass288.15
IUPAC Name(1-chloro-2-methyl-1-oxopropan-2-yl) undec-2-enoate
SMILESCCCCCCCCC=CC(=O)OC(C)(C)C(=O)Cl
InChIInChI=1S/C15H25ClO3/c1-4-5-6-7-8-9-10-11-12-13(17)19-15(2,3)14(16)18/h11-12H,4-10H2,1-3H3
InChIKeySDJVCVAKBIXSCO-UHFFFAOYSA-N
XLogP4.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.81
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl dec-2-enoate
CID 71411738
undec-2-enoyl undec-2-enoate
CID 54428963
ditert-butyl (2E,8E)-deca-2,8-dienedioate
CID 11266898
(2-methylpropan-2-yl)oxy hexadec-2-eneperoxoate
CID 173363176
ethyl (E)-octadec-2-enoate
CID 10913939
ethyl tridec-2-enoate
CID 54010960
icos-1-enyl docos-2-enoate
CID 54494040
octadec-1-enyl icos-2-enoate
CID 53437848
dodecyl octadec-2-enoate
CID 71338613
butyl icos-2-enoate
CID 91561454
heptyl icos-2-enoate
CID 91580884
tetratriacontyl icos-2-enoate
CID 175935411

Frequently Asked Questions

What is the IUPAC name of (1-chloro-2-methyl-1-oxopropan-2-yl) undec-2-enoate?
The IUPAC name of (1-chloro-2-methyl-1-oxopropan-2-yl) undec-2-enoate (CID 54299789) is (1-chloro-2-methyl-1-oxopropan-2-yl) undec-2-enoate.
What is the SMILES notation for (1-chloro-2-methyl-1-oxopropan-2-yl) undec-2-enoate?
The canonical SMILES for (1-chloro-2-methyl-1-oxopropan-2-yl) undec-2-enoate is CCCCCCCCC=CC(=O)OC(C)(C)C(=O)Cl.
What is the InChIKey of (1-chloro-2-methyl-1-oxopropan-2-yl) undec-2-enoate?
The InChIKey is SDJVCVAKBIXSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClO3/c1-4-5-6-7-8-9-10-11-12-13(17)19-15(2,3)14(16)18/h11-12H,4-10H2,1-3H3.
What are the key properties of (1-chloro-2-methyl-1-oxopropan-2-yl) undec-2-enoate?
(1-chloro-2-methyl-1-oxopropan-2-yl) undec-2-enoate has a molecular weight of 288.81 g/mol, XLogP of 4.38, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-2-methyl-1-oxopropan-2-yl) undec-2-enoate is sourced from PubChem (CID 54299789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).