propyl 2-(chloromethylidene)-3-methylbutanoate

C9H15ClO2 — CID 173321459

IUPACpropyl 2-(chloromethylidene)-3-methylbutanoate
SMILESCCCOC(=O)C(=CCl)C(C)C
InChIInChI=1S/C9H15ClO2/c1-4-5-12-9(11)8(6-10)7(2)3/h6-7H,4-5H2,1-3H3
InChIKeyXJDUGXXJJACRNA-UHFFFAOYSA-N
MW190.67 g/mol
LogP2.72
Rot. Bonds4

About propyl 2-(chloromethylidene)-3-methylbutanoate

propyl 2-(chloromethylidene)-3-methylbutanoate (PubChem CID 173321459) has the molecular formula C9H15ClO2 and a molecular weight of 190.67 g/mol. Its IUPAC name is propyl 2-(chloromethylidene)-3-methylbutanoate.

Molecular Properties

Compound Namepropyl 2-(chloromethylidene)-3-methylbutanoate
PubChem CID173321459
Molecular FormulaC9H15ClO2
Molecular Weight190.67 g/mol
Exact Mass190.08
IUPAC Namepropyl 2-(chloromethylidene)-3-methylbutanoate
SMILESCCCOC(=O)C(=CCl)C(C)C
InChIInChI=1S/C9H15ClO2/c1-4-5-12-9(11)8(6-10)7(2)3/h6-7H,4-5H2,1-3H3
InChIKeyXJDUGXXJJACRNA-UHFFFAOYSA-N
XLogP2.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dipropyl 2,3-bis(2-methylpropyl)but-2-enedioate
CID 123952538
2-methoxyethyl 2-propan-2-ylpent-2-enoate
CID 54402624
dipropyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate
CID 123645482
propyl 2-(methoxymethylidene)-4-methyl-3-oxopentanoate
CID 54564336
propyl (2S)-2-chloropropanoate
CID 40565872
1-O-propan-2-yl 3-O-propyl 2-oxopropanedioate
CID 54225091
propyl 4-amino-2-methylpent-2-enoate
CID 173339937
1-O-ethyl 2-O-propyl oxalate
CID 6420312
2-methylpropanoic acid;propyl hydrogen carbonate
CID 174790035
dipropyl (Z)-2-methyl-3-(2-methylpropyl)but-2-enedioate
CID 88549607
propyl 4-bromo-2-methylbut-2-enoate
CID 173164924
propyl 2-(dimethylamino)hept-2-enoate
CID 174698388

Frequently Asked Questions

What is the IUPAC name of propyl 2-(chloromethylidene)-3-methylbutanoate?
The IUPAC name of propyl 2-(chloromethylidene)-3-methylbutanoate (CID 173321459) is propyl 2-(chloromethylidene)-3-methylbutanoate.
What is the SMILES notation for propyl 2-(chloromethylidene)-3-methylbutanoate?
The canonical SMILES for propyl 2-(chloromethylidene)-3-methylbutanoate is CCCOC(=O)C(=CCl)C(C)C.
What is the InChIKey of propyl 2-(chloromethylidene)-3-methylbutanoate?
The InChIKey is XJDUGXXJJACRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO2/c1-4-5-12-9(11)8(6-10)7(2)3/h6-7H,4-5H2,1-3H3.
What are the key properties of propyl 2-(chloromethylidene)-3-methylbutanoate?
propyl 2-(chloromethylidene)-3-methylbutanoate has a molecular weight of 190.67 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(chloromethylidene)-3-methylbutanoate is sourced from PubChem (CID 173321459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).