carboxy 2-methylidenehexanoate

C8H12O4 — CID 170167153

IUPACcarboxy 2-methylidenehexanoate
SMILESC=C(CCCC)C(=O)OC(=O)O
InChIInChI=1S/C8H12O4/c1-3-4-5-6(2)7(9)12-8(10)11/h2-5H2,1H3,(H,10,11)
InChIKeyUTKBNTKAIRVBAK-UHFFFAOYSA-N
MW172.18 g/mol
LogP1.95
Rot. Bonds4

About carboxy 2-methylidenehexanoate

carboxy 2-methylidenehexanoate (PubChem CID 170167153) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is carboxy 2-methylidenehexanoate.

Molecular Properties

Compound Namecarboxy 2-methylidenehexanoate
PubChem CID170167153
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namecarboxy 2-methylidenehexanoate
SMILESC=C(CCCC)C(=O)OC(=O)O
InChIInChI=1S/C8H12O4/c1-3-4-5-6(2)7(9)12-8(10)11/h2-5H2,1H3,(H,10,11)
InChIKeyUTKBNTKAIRVBAK-UHFFFAOYSA-N
XLogP1.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methylidenetetradecanoyl 2-methylidenetetradecanoate
CID 175288875
2-methylidenehexanoic acid;zinc
CID 174824467
methyl 2-methylidenehexanoate;2-methylprop-2-enoic acid
CID 141470082
2-methylidenebutanoic acid;2-methylidenehexanoic acid
CID 87730844
prop-2-enoyl 2-methylideneheptanoate
CID 87194277
ethane;2-methylidenehexanoic acid
CID 162072915
2-methylidenehexaneperoxoic acid;prop-1-ene
CID 174973905
2-aminoethyl 2-methylidenehexanoate
CID 54444822
ethyl(2-methylidenehexanoyloxy)carbamic acid
CID 87855080
dodec-1-en-2-yl hydrogen carbonate
CID 87655862
2-methylidenebutanoyl hexanoate
CID 170553274
O-carboxy pentanethioate
CID 141099103

Frequently Asked Questions

What is the IUPAC name of carboxy 2-methylidenehexanoate?
The IUPAC name of carboxy 2-methylidenehexanoate (CID 170167153) is carboxy 2-methylidenehexanoate.
What is the SMILES notation for carboxy 2-methylidenehexanoate?
The canonical SMILES for carboxy 2-methylidenehexanoate is C=C(CCCC)C(=O)OC(=O)O.
What is the InChIKey of carboxy 2-methylidenehexanoate?
The InChIKey is UTKBNTKAIRVBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-4-5-6(2)7(9)12-8(10)11/h2-5H2,1H3,(H,10,11).
What are the key properties of carboxy 2-methylidenehexanoate?
carboxy 2-methylidenehexanoate has a molecular weight of 172.18 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy 2-methylidenehexanoate is sourced from PubChem (CID 170167153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).