4-methylpentan-2-yl 5-phenylpentanoate

C17H26O2 — CID 91691729

IUPAC4-methylpentan-2-yl 5-phenylpentanoate
SMILESCC(C)CC(C)OC(=O)CCCCc1ccccc1
InChIInChI=1S/C17H26O2/c1-14(2)13-15(3)19-17(18)12-8-7-11-16-9-5-4-6-10-16/h4-6,9-10,14-15H,7-8,11-13H2,1-3H3
InChIKeyDVBANFVLFAZSGD-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.38
Rot. Bonds8

About 4-methylpentan-2-yl 5-phenylpentanoate

4-methylpentan-2-yl 5-phenylpentanoate (PubChem CID 91691729) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 4-methylpentan-2-yl 5-phenylpentanoate.

Molecular Properties

Compound Name4-methylpentan-2-yl 5-phenylpentanoate
PubChem CID91691729
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name4-methylpentan-2-yl 5-phenylpentanoate
SMILESCC(C)CC(C)OC(=O)CCCCc1ccccc1
InChIInChI=1S/C17H26O2/c1-14(2)13-15(3)19-17(18)12-8-7-11-16-9-5-4-6-10-16/h4-6,9-10,14-15H,7-8,11-13H2,1-3H3
InChIKeyDVBANFVLFAZSGD-UHFFFAOYSA-N
XLogP4.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

but-3-yn-2-yl 5-phenylpentanoate
CID 91699543
[(2R)-4-phenylbutan-2-yl] dodecanoate
CID 101268268
2,4-dimethylpentan-3-yl 4-phenylbutanoate
CID 146366962
butan-2-yl 3-phenylpropanoate
CID 562005
bis(4-methylpentan-2-yl) pentanedioate
CID 87115694
acetyl 5-phenylpentanoate
CID 173141097
2-methyl-7-phenylheptan-3-one
CID 13129845
6-phenylhexan-2-yl hydrogen carbonate
CID 67179658
[1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 6-phenylhexanoate
CID 171342570
phenyl 5-phenylpentanoate
CID 10944973
2-methyl-9-phenylnonan-3-one
CID 58366233
1,2-difluoroethyl 4-phenylbutanoate
CID 141160477

Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-yl 5-phenylpentanoate?
The IUPAC name of 4-methylpentan-2-yl 5-phenylpentanoate (CID 91691729) is 4-methylpentan-2-yl 5-phenylpentanoate.
What is the SMILES notation for 4-methylpentan-2-yl 5-phenylpentanoate?
The canonical SMILES for 4-methylpentan-2-yl 5-phenylpentanoate is CC(C)CC(C)OC(=O)CCCCc1ccccc1.
What is the InChIKey of 4-methylpentan-2-yl 5-phenylpentanoate?
The InChIKey is DVBANFVLFAZSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-14(2)13-15(3)19-17(18)12-8-7-11-16-9-5-4-6-10-16/h4-6,9-10,14-15H,7-8,11-13H2,1-3H3.
What are the key properties of 4-methylpentan-2-yl 5-phenylpentanoate?
4-methylpentan-2-yl 5-phenylpentanoate has a molecular weight of 262.39 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-yl 5-phenylpentanoate is sourced from PubChem (CID 91691729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).