(4-acetyloxy-3-heptylphenyl) acetate

C17H24O4 — CID 15642754

IUPAC(4-acetyloxy-3-heptylphenyl) acetate
SMILESCCCCCCCc1cc(OC(C)=O)ccc1OC(C)=O
InChIInChI=1S/C17H24O4/c1-4-5-6-7-8-9-15-12-16(20-13(2)18)10-11-17(15)21-14(3)19/h10-12H,4-9H2,1-3H3
InChIKeyURDQSFPBPMEKGF-UHFFFAOYSA-N
MW292.38 g/mol
LogP4.05
Rot. Bonds8

About (4-acetyloxy-3-heptylphenyl) acetate

(4-acetyloxy-3-heptylphenyl) acetate (PubChem CID 15642754) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is (4-acetyloxy-3-heptylphenyl) acetate.

Molecular Properties

Compound Name(4-acetyloxy-3-heptylphenyl) acetate
PubChem CID15642754
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name(4-acetyloxy-3-heptylphenyl) acetate
SMILESCCCCCCCc1cc(OC(C)=O)ccc1OC(C)=O
InChIInChI=1S/C17H24O4/c1-4-5-6-7-8-9-15-12-16(20-13(2)18)10-11-17(15)21-14(3)19/h10-12H,4-9H2,1-3H3
InChIKeyURDQSFPBPMEKGF-UHFFFAOYSA-N
XLogP4.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 54.05
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

(6-octylnaphthalen-2-yl) acetate
CID 23026286
(4-decylphenyl) acetate
CID 57064765
[4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenyl] 2-methylprop-2-enoate
CID 57273241
[4-[4-(2-methylprop-2-enoyloxy)-3-octadecylphenyl]phenyl] 2-methylprop-2-enoate
CID 154596484
bis[2,4-di(nonyl)phenyl] carbonate
CID 141039917
[3-(11-bromoundecyl)-4-(4-hexoxybenzoyl)oxyphenyl] 4-hexoxybenzoate
CID 101261012
(2-acetyloxy-3-dodecylphenyl) acetate
CID 140675695
(3-acetyloxy-4-propylphenyl) acetate
CID 14592780
(4-iodo-2-octylphenyl) hydrogen carbonate
CID 54572223
[2-hexyl-4-[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]phenyl] acetate
CID 86737403
dodecylbenzene;(2-ethylphenyl) acetate
CID 19987880
[3-butyl-4-[2-butyl-4-(4-decoxybenzoyl)oxyphenoxy]phenyl] 4-decoxybenzoate
CID 172766259

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-3-heptylphenyl) acetate?
The IUPAC name of (4-acetyloxy-3-heptylphenyl) acetate (CID 15642754) is (4-acetyloxy-3-heptylphenyl) acetate.
What is the SMILES notation for (4-acetyloxy-3-heptylphenyl) acetate?
The canonical SMILES for (4-acetyloxy-3-heptylphenyl) acetate is CCCCCCCc1cc(OC(C)=O)ccc1OC(C)=O.
What is the InChIKey of (4-acetyloxy-3-heptylphenyl) acetate?
The InChIKey is URDQSFPBPMEKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-4-5-6-7-8-9-15-12-16(20-13(2)18)10-11-17(15)21-14(3)19/h10-12H,4-9H2,1-3H3.
What are the key properties of (4-acetyloxy-3-heptylphenyl) acetate?
(4-acetyloxy-3-heptylphenyl) acetate has a molecular weight of 292.38 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-3-heptylphenyl) acetate is sourced from PubChem (CID 15642754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).