butan-2-yl propanoate;butyl propanoate;ethyl propanoate;2-methylbutan-2-yl propanoate;propyl propanoate

C33H66O10 — CID 158534261

IUPACbutan-2-yl propanoate;butyl propanoate;ethyl propanoate;2-methylbutan-2-yl propanoate;propyl propanoate
SMILESCCC(=O)OC(C)(C)CC.CCC(=O)OC(C)CC.CCCCOC(=O)CC.CCCOC(=O)CC.CCOC(=O)CC
InChIInChI=1S/C8H16O2.2C7H14O2.C6H12O2.C5H10O2/c1-5-7(9)10-8(3,4)6-2;1-4-6(3)9-7(8)5-2;1-3-5-6-9-7(8)4-2;1-3-5-8-6(7)4-2;1-3-5(6)7-4-2/h5-6H2,1-4H3;6H,4-5H2,1-3H3;3-6H2,1-2H3;3-5H2,1-2H3;3-4H2,1-2H3
InChIKeyHNTCVGZNAMVTLB-UHFFFAOYSA-N
MW622.88 g/mol
LogP7.92
Rot. Bonds15

About butan-2-yl propanoate;butyl propanoate;ethyl propanoate;2-methylbutan-2-yl propanoate;propyl propanoate

butan-2-yl propanoate;butyl propanoate;ethyl propanoate;2-methylbutan-2-yl propanoate;propyl propanoate (PubChem CID 158534261) has the molecular formula C33H66O10 and a molecular weight of 622.88 g/mol. Its IUPAC name is butan-2-yl propanoate;butyl propanoate;ethyl propanoate;2-methylbutan-2-yl propanoate;propyl propanoate.

Molecular Properties

Compound Namebutan-2-yl propanoate;butyl propanoate;ethyl propanoate;2-methylbutan-2-yl propanoate;propyl propanoate
PubChem CID158534261
Molecular FormulaC33H66O10
Molecular Weight622.88 g/mol
Exact Mass622.47
IUPAC Namebutan-2-yl propanoate;butyl propanoate;ethyl propanoate;2-methylbutan-2-yl propanoate;propyl propanoate
SMILESCCC(=O)OC(C)(C)CC.CCC(=O)OC(C)CC.CCCCOC(=O)CC.CCCOC(=O)CC.CCOC(=O)CC
InChIInChI=1S/C8H16O2.2C7H14O2.C6H12O2.C5H10O2/c1-5-7(9)10-8(3,4)6-2;1-4-6(3)9-7(8)5-2;1-3-5-6-9-7(8)4-2;1-3-5-8-6(7)4-2;1-3-5(6)7-4-2/h5-6H2,1-4H3;6H,4-5H2,1-3H3;3-6H2,1-2H3;3-5H2,1-2H3;3-4H2,1-2H3
InChIKeyHNTCVGZNAMVTLB-UHFFFAOYSA-N
XLogP7.92
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.88
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(4-methyl-4-propoxypentan-2-yl) propanoate
CID 145115170
butyl 2-methyl-2-propanoyloxypropanoate
CID 153381899
3-O-butan-2-yl 1-O-octyl propanedioate
CID 91703518
butan-2-yl propanoate;sulfur dioxide
CID 159892772
1-O-butyl 3-O-(3,3-dimethylbutan-2-yl) propanedioate
CID 91717917
[(2R)-4-ethoxy-4-oxobutan-2-yl] hexanoate;[(2R)-4-ethoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-hexoxy-4-oxobutan-2-yl] octanoate;[(2R)-4-octoxy-4-oxobutan-2-yl] decanoate
CID 157435785
1-O-butan-2-yl 7-O-butyl 2-propylheptanedioate
CID 173266876
butane-2,3-diol;pentyl propanoate
CID 21327819
butyl acetate;butyl propanoate
CID 146454532
hexan-2-yl propanoate
CID 54289868
6-O-butyl 1-O-ethyl hexanedioate
CID 22057026
(3-methyl-3-propanoyloxybutyl) hexanoate
CID 90907036

Frequently Asked Questions

What is the IUPAC name of butan-2-yl propanoate;butyl propanoate;ethyl propanoate;2-methylbutan-2-yl propanoate;propyl propanoate?
The IUPAC name of butan-2-yl propanoate;butyl propanoate;ethyl propanoate;2-methylbutan-2-yl propanoate;propyl propanoate (CID 158534261) is butan-2-yl propanoate;butyl propanoate;ethyl propanoate;2-methylbutan-2-yl propanoate;propyl propanoate.
What is the SMILES notation for butan-2-yl propanoate;butyl propanoate;ethyl propanoate;2-methylbutan-2-yl propanoate;propyl propanoate?
The canonical SMILES for butan-2-yl propanoate;butyl propanoate;ethyl propanoate;2-methylbutan-2-yl propanoate;propyl propanoate is CCC(=O)OC(C)(C)CC.CCC(=O)OC(C)CC.CCCCOC(=O)CC.CCCOC(=O)CC.CCOC(=O)CC.
What is the InChIKey of butan-2-yl propanoate;butyl propanoate;ethyl propanoate;2-methylbutan-2-yl propanoate;propyl propanoate?
The InChIKey is HNTCVGZNAMVTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.2C7H14O2.C6H12O2.C5H10O2/c1-5-7(9)10-8(3,4)6-2;1-4-6(3)9-7(8)5-2;1-3-5-6-9-7(8)4-2;1-3-5-8-6(7)4-2;1-3-5(6)7-4-2/h5-6H2,1-4H3;6H,4-5H2,1-3H3;3-6H2,1-2H3;3-5H2,1-2H3;3-4H2,1-2H3.
What are the key properties of butan-2-yl propanoate;butyl propanoate;ethyl propanoate;2-methylbutan-2-yl propanoate;propyl propanoate?
butan-2-yl propanoate;butyl propanoate;ethyl propanoate;2-methylbutan-2-yl propanoate;propyl propanoate has a molecular weight of 622.88 g/mol, XLogP of 7.92, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl propanoate;butyl propanoate;ethyl propanoate;2-methylbutan-2-yl propanoate;propyl propanoate is sourced from PubChem (CID 158534261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).