methyl 2-oxo-6-pentyloxane-3-carboxylate

C12H20O4 — CID 23093257

IUPACmethyl 2-oxo-6-pentyloxane-3-carboxylate
SMILESCCCCCC1CCC(C(=O)OC)C(=O)O1
InChIInChI=1S/C12H20O4/c1-3-4-5-6-9-7-8-10(11(13)15-2)12(14)16-9/h9-10H,3-8H2,1-2H3
InChIKeyUBNRHQXCPWRDHF-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.06
Rot. Bonds5

About methyl 2-oxo-6-pentyloxane-3-carboxylate

methyl 2-oxo-6-pentyloxane-3-carboxylate (PubChem CID 23093257) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl 2-oxo-6-pentyloxane-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-6-pentyloxane-3-carboxylate
PubChem CID23093257
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namemethyl 2-oxo-6-pentyloxane-3-carboxylate
SMILESCCCCCC1CCC(C(=O)OC)C(=O)O1
InChIInChI=1S/C12H20O4/c1-3-4-5-6-9-7-8-10(11(13)15-2)12(14)16-9/h9-10H,3-8H2,1-2H3
InChIKeyUBNRHQXCPWRDHF-UHFFFAOYSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

10-Methylundecan-5-olide
CID 21778193
4-Methylpentanoic Acid (1S)-1-[[(2S,3S-3-Hexyl-4-oxo-2-oxetanyl]methyl]dodecyl Ester
CID 25140054
4H,5H-Pyrano(4,3-b)pyran-4,5-dione, hexahydro-2,7-dimethyl-
CID 213960
2H-Pyran-2,4(3H)-dione, 3,3'-methylenebis(dihydro-6-methyl-
CID 3048011
Ethyl 3-(oxan-3-yl)-3-oxopropanoate
CID 65333416
alpha-Carboxy-delta-decalactone
CID 131751112
alpha-Carboxy-delta-nonalactone
CID 131751116
Prelog-djerassi lactonic acid, (+)-
CID 11019881
(4R,5S,6S)-4-hydroxy-6-[(4S)-4-hydroxyhexyl]-5-methyloxan-2-one
CID 11424727
CK13a
CID 101242064
(2S)-1-[(2S,3S)-3-Hexyl-4-oxooxetan-2-yl]tridecan-2-yl hexadecanoate
CID 53376130
(2S)-1-[(2S,3S)-3-Hexyl-4-oxooxetan-2-yl]tridecan-2-yl heptanoate
CID 53376236

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-6-pentyloxane-3-carboxylate?
The IUPAC name of methyl 2-oxo-6-pentyloxane-3-carboxylate (CID 23093257) is methyl 2-oxo-6-pentyloxane-3-carboxylate.
What is the SMILES notation for methyl 2-oxo-6-pentyloxane-3-carboxylate?
The canonical SMILES for methyl 2-oxo-6-pentyloxane-3-carboxylate is CCCCCC1CCC(C(=O)OC)C(=O)O1.
What is the InChIKey of methyl 2-oxo-6-pentyloxane-3-carboxylate?
The InChIKey is UBNRHQXCPWRDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-4-5-6-9-7-8-10(11(13)15-2)12(14)16-9/h9-10H,3-8H2,1-2H3.
What are the key properties of methyl 2-oxo-6-pentyloxane-3-carboxylate?
methyl 2-oxo-6-pentyloxane-3-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-6-pentyloxane-3-carboxylate is sourced from PubChem (CID 23093257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).