pentyl acetate;phenyl propanoate

C16H24O4 — CID 174870312

IUPACpentyl acetate;phenyl propanoate
SMILESCCC(=O)Oc1ccccc1.CCCCCOC(C)=O
InChIInChI=1S/C9H10O2.C7H14O2/c1-2-9(10)11-8-6-4-3-5-7-8;1-3-4-5-6-9-7(2)8/h3-7H,2H2,1H3;3-6H2,1-2H3
InChIKeyZWSABQCNVFHFIQ-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.74
Rot. Bonds6

About pentyl acetate;phenyl propanoate

pentyl acetate;phenyl propanoate (PubChem CID 174870312) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is pentyl acetate;phenyl propanoate.

Molecular Properties

Compound Namepentyl acetate;phenyl propanoate
PubChem CID174870312
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namepentyl acetate;phenyl propanoate
SMILESCCC(=O)Oc1ccccc1.CCCCCOC(C)=O
InChIInChI=1S/C9H10O2.C7H14O2/c1-2-9(10)11-8-6-4-3-5-7-8;1-3-4-5-6-9-7(2)8/h3-7H,2H2,1H3;3-6H2,1-2H3
InChIKeyZWSABQCNVFHFIQ-UHFFFAOYSA-N
XLogP3.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetamide;phenyl propanoate
CID 175120271
phenyl propanoate
CID 161258381
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
CID 161494205
CID 161494205
phenyl butanoate;phenyl propanoate
CID 139490117
phenyl tridecanoate
CID 54389784
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
benzoyl benzoate;butyl acetate
CID 174908131
alumane;phenyl octadecanoate
CID 173442753

Frequently Asked Questions

What is the IUPAC name of pentyl acetate;phenyl propanoate?
The IUPAC name of pentyl acetate;phenyl propanoate (CID 174870312) is pentyl acetate;phenyl propanoate.
What is the SMILES notation for pentyl acetate;phenyl propanoate?
The canonical SMILES for pentyl acetate;phenyl propanoate is CCC(=O)Oc1ccccc1.CCCCCOC(C)=O.
What is the InChIKey of pentyl acetate;phenyl propanoate?
The InChIKey is ZWSABQCNVFHFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C7H14O2/c1-2-9(10)11-8-6-4-3-5-7-8;1-3-4-5-6-9-7(2)8/h3-7H,2H2,1H3;3-6H2,1-2H3.
What are the key properties of pentyl acetate;phenyl propanoate?
pentyl acetate;phenyl propanoate has a molecular weight of 280.36 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl acetate;phenyl propanoate is sourced from PubChem (CID 174870312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).