[4-(2-methylpropanoyloxy)-3-phenylbutyl] 2-methylpropanoate

C18H26O4 — CID 123909270

IUPAC[4-(2-methylpropanoyloxy)-3-phenylbutyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCCC(COC(=O)C(C)C)c1ccccc1
InChIInChI=1S/C18H26O4/c1-13(2)17(19)21-11-10-16(12-22-18(20)14(3)4)15-8-6-5-7-9-15/h5-9,13-14,16H,10-12H2,1-4H3
InChIKeySNAVFILTTHCDPP-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.56
Rot. Bonds8

About [4-(2-methylpropanoyloxy)-3-phenylbutyl] 2-methylpropanoate

[4-(2-methylpropanoyloxy)-3-phenylbutyl] 2-methylpropanoate (PubChem CID 123909270) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is [4-(2-methylpropanoyloxy)-3-phenylbutyl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-(2-methylpropanoyloxy)-3-phenylbutyl] 2-methylpropanoate
PubChem CID123909270
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name[4-(2-methylpropanoyloxy)-3-phenylbutyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCCC(COC(=O)C(C)C)c1ccccc1
InChIInChI=1S/C18H26O4/c1-13(2)17(19)21-11-10-16(12-22-18(20)14(3)4)15-8-6-5-7-9-15/h5-9,13-14,16H,10-12H2,1-4H3
InChIKeySNAVFILTTHCDPP-UHFFFAOYSA-N
XLogP3.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-4-acetyloxy-3-phenylbutyl] acetate
CID 100998511
2-phenylpropyl 2-methylpropanoate
CID 576240
[4-(2-ethoxyethoxy)-3-phenylbutyl] hydrogen carbonate
CID 90300540
bis(3-methoxy-2-phenylpropyl) carbonate
CID 141468293
1-phenylethyl 2-methylpropanoate;2-phenylethyl 2-methylpropanoate
CID 174429425
2-phenylheptyl hydrogen carbonate
CID 67179630
1-(2-methylpropanoyloxy)propan-2-yl benzoate
CID 142753435
(3-carbamoyloxy-2-phenylpropyl) carbamate;hydrate
CID 23581812
1-O-(5-methoxy-3-phenylpentyl) 5-O-(2-methylpropyl) pentanedioate
CID 91718809
[(3R)-3-phenylbutyl] acetate
CID 12598598
bis(3-phenyldecyl) carbonate
CID 67180027
2-phenylpentyl pentanoate
CID 101292559

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropanoyloxy)-3-phenylbutyl] 2-methylpropanoate?
The IUPAC name of [4-(2-methylpropanoyloxy)-3-phenylbutyl] 2-methylpropanoate (CID 123909270) is [4-(2-methylpropanoyloxy)-3-phenylbutyl] 2-methylpropanoate.
What is the SMILES notation for [4-(2-methylpropanoyloxy)-3-phenylbutyl] 2-methylpropanoate?
The canonical SMILES for [4-(2-methylpropanoyloxy)-3-phenylbutyl] 2-methylpropanoate is CC(C)C(=O)OCCC(COC(=O)C(C)C)c1ccccc1.
What is the InChIKey of [4-(2-methylpropanoyloxy)-3-phenylbutyl] 2-methylpropanoate?
The InChIKey is SNAVFILTTHCDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-13(2)17(19)21-11-10-16(12-22-18(20)14(3)4)15-8-6-5-7-9-15/h5-9,13-14,16H,10-12H2,1-4H3.
What are the key properties of [4-(2-methylpropanoyloxy)-3-phenylbutyl] 2-methylpropanoate?
[4-(2-methylpropanoyloxy)-3-phenylbutyl] 2-methylpropanoate has a molecular weight of 306.40 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropanoyloxy)-3-phenylbutyl] 2-methylpropanoate is sourced from PubChem (CID 123909270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).