(1-acetyloxy-4-phenylbutyl) acetate

C14H18O4 — CID 15889700

IUPAC(1-acetyloxy-4-phenylbutyl) acetate
SMILESCC(=O)OC(CCCc1ccccc1)OC(C)=O
InChIInChI=1S/C14H18O4/c1-11(15)17-14(18-12(2)16)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-10H2,1-2H3
InChIKeyJPZNDRZLMSGSPN-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.46
Rot. Bonds6

About (1-acetyloxy-4-phenylbutyl) acetate

(1-acetyloxy-4-phenylbutyl) acetate (PubChem CID 15889700) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (1-acetyloxy-4-phenylbutyl) acetate.

Molecular Properties

Compound Name(1-acetyloxy-4-phenylbutyl) acetate
PubChem CID15889700
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(1-acetyloxy-4-phenylbutyl) acetate
SMILESCC(=O)OC(CCCc1ccccc1)OC(C)=O
InChIInChI=1S/C14H18O4/c1-11(15)17-14(18-12(2)16)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-10H2,1-2H3
InChIKeyJPZNDRZLMSGSPN-UHFFFAOYSA-N
XLogP2.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-acetyloxy-5-phenylpentanethioic S-acid
CID 19046783
[(2S)-1-dimethoxyphosphoryl-5-phenylpentan-2-yl] acetate
CID 101164851
3-methyl-6-phenylhexan-2-one
CID 59396975
5-phenylpent-1-yn-3-yl acetate
CID 10035749
(2-acetyloxy-4-phenylbutyl) acetate
CID 15049204
(4-oxo-1-phenylhexan-3-yl) acetate
CID 71337403
(9-hydroxy-1-phenylnonan-3-yl) acetate
CID 10850236
6-phenylhexan-2-yl hydrogen carbonate
CID 67179658
ethyl 2-acetyl-5-phenylpentanoate
CID 14921745
1-phenylnonan-4-yl hydrogen carbonate
CID 67178650
1-[(E)-1-phenylhex-4-en-3-yl]oxyethyl acetate
CID 11832226
(2-oxo-4-phenyl-1-phenylsulfanylbutyl) acetate
CID 102258849

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-4-phenylbutyl) acetate?
The IUPAC name of (1-acetyloxy-4-phenylbutyl) acetate (CID 15889700) is (1-acetyloxy-4-phenylbutyl) acetate.
What is the SMILES notation for (1-acetyloxy-4-phenylbutyl) acetate?
The canonical SMILES for (1-acetyloxy-4-phenylbutyl) acetate is CC(=O)OC(CCCc1ccccc1)OC(C)=O.
What is the InChIKey of (1-acetyloxy-4-phenylbutyl) acetate?
The InChIKey is JPZNDRZLMSGSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-11(15)17-14(18-12(2)16)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-10H2,1-2H3.
What are the key properties of (1-acetyloxy-4-phenylbutyl) acetate?
(1-acetyloxy-4-phenylbutyl) acetate has a molecular weight of 250.29 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-4-phenylbutyl) acetate is sourced from PubChem (CID 15889700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).