heptyl 2-methyl-3-oxobutanoate

C12H22O3 — CID 176903126

IUPACheptyl 2-methyl-3-oxobutanoate
SMILESCCCCCCCOC(=O)C(C)C(C)=O
InChIInChI=1S/C12H22O3/c1-4-5-6-7-8-9-15-12(14)10(2)11(3)13/h10H,4-9H2,1-3H3
InChIKeyCHOMQPBQWIXLTN-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.73
Rot. Bonds8

About heptyl 2-methyl-3-oxobutanoate

heptyl 2-methyl-3-oxobutanoate (PubChem CID 176903126) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is heptyl 2-methyl-3-oxobutanoate.

Molecular Properties

Compound Nameheptyl 2-methyl-3-oxobutanoate
PubChem CID176903126
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nameheptyl 2-methyl-3-oxobutanoate
SMILESCCCCCCCOC(=O)C(C)C(C)=O
InChIInChI=1S/C12H22O3/c1-4-5-6-7-8-9-15-12(14)10(2)11(3)13/h10H,4-9H2,1-3H3
InChIKeyCHOMQPBQWIXLTN-UHFFFAOYSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-O-(2-hydroxyethyl) 3-O-octadecyl 2-methylpropanedioate
CID 153438598
1-O-heptyl 3-O-methyl 2-methylpropanedioate
CID 57077304
octadecyl 3-chloro-2-methyl-3-oxopropanoate
CID 88619746
heptyl 2-aminopropanoate
CID 14657662
heptadecyl (2S)-2-aminopropanoate
CID 122384608
dodecyl (2S)-2-aminopropanoate;oxalic acid
CID 88810980
octadecyl 2-hydroxypropanoate;zinc
CID 174699116
dodecyl (2R)-2-aminopropanoate;hydrochloride
CID 156902416
nonyl 2-chloropropanoate
CID 527519
didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962
dihexyl 2,3-dihydroxybutanedioate
CID 13021195
decyl 2-methylhexanoate
CID 86220664

Frequently Asked Questions

What is the IUPAC name of heptyl 2-methyl-3-oxobutanoate?
The IUPAC name of heptyl 2-methyl-3-oxobutanoate (CID 176903126) is heptyl 2-methyl-3-oxobutanoate.
What is the SMILES notation for heptyl 2-methyl-3-oxobutanoate?
The canonical SMILES for heptyl 2-methyl-3-oxobutanoate is CCCCCCCOC(=O)C(C)C(C)=O.
What is the InChIKey of heptyl 2-methyl-3-oxobutanoate?
The InChIKey is CHOMQPBQWIXLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-4-5-6-7-8-9-15-12(14)10(2)11(3)13/h10H,4-9H2,1-3H3.
What are the key properties of heptyl 2-methyl-3-oxobutanoate?
heptyl 2-methyl-3-oxobutanoate has a molecular weight of 214.30 g/mol, XLogP of 2.73, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-methyl-3-oxobutanoate is sourced from PubChem (CID 176903126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).