(2-acetyl-6-methoxyphenyl) hexanoate

C15H20O4 — CID 175201199

IUPAC(2-acetyl-6-methoxyphenyl) hexanoate
SMILESCCCCCC(=O)Oc1c(OC)cccc1C(C)=O
InChIInChI=1S/C15H20O4/c1-4-5-6-10-14(17)19-15-12(11(2)16)8-7-9-13(15)18-3/h7-9H,4-6,10H2,1-3H3
InChIKeyDDLBZSGKPNSBBN-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.38
Rot. Bonds7

About (2-acetyl-6-methoxyphenyl) hexanoate

(2-acetyl-6-methoxyphenyl) hexanoate (PubChem CID 175201199) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2-acetyl-6-methoxyphenyl) hexanoate.

Molecular Properties

Compound Name(2-acetyl-6-methoxyphenyl) hexanoate
PubChem CID175201199
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(2-acetyl-6-methoxyphenyl) hexanoate
SMILESCCCCCC(=O)Oc1c(OC)cccc1C(C)=O
InChIInChI=1S/C15H20O4/c1-4-5-6-10-14(17)19-15-12(11(2)16)8-7-9-13(15)18-3/h7-9H,4-6,10H2,1-3H3
InChIKeyDDLBZSGKPNSBBN-UHFFFAOYSA-N
XLogP3.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.38
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

(2-heptanoyloxy-3-methoxyphenyl) heptanoate
CID 90024942
(3-methoxy-2-pentanoyloxyphenyl) pentanoate
CID 90032115
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
5-O-(2,6-dimethoxyphenyl) 1-O-undecyl pentanedioate
CID 91721536
(2-methoxyphenyl) octanoate
CID 68908014
(2-methoxyphenyl) dodecanoate
CID 139927041
(2-butanoyloxy-3-methoxyphenyl) butanoate
CID 140675737
bis(2,6-dimethoxyphenyl) butanedioate
CID 91737376
10-O-(2-acetylphenyl) 1-O-heptyl decanedioate
CID 91729444
(2-heptanoyloxy-3-methylphenyl) heptanoate
CID 90024069
(2,6-dihydroxyphenyl) octadecanoate
CID 67788955
(2-nonanoyloxyphenyl) undecanoate
CID 90023956

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-6-methoxyphenyl) hexanoate?
The IUPAC name of (2-acetyl-6-methoxyphenyl) hexanoate (CID 175201199) is (2-acetyl-6-methoxyphenyl) hexanoate.
What is the SMILES notation for (2-acetyl-6-methoxyphenyl) hexanoate?
The canonical SMILES for (2-acetyl-6-methoxyphenyl) hexanoate is CCCCCC(=O)Oc1c(OC)cccc1C(C)=O.
What is the InChIKey of (2-acetyl-6-methoxyphenyl) hexanoate?
The InChIKey is DDLBZSGKPNSBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-4-5-6-10-14(17)19-15-12(11(2)16)8-7-9-13(15)18-3/h7-9H,4-6,10H2,1-3H3.
What are the key properties of (2-acetyl-6-methoxyphenyl) hexanoate?
(2-acetyl-6-methoxyphenyl) hexanoate has a molecular weight of 264.32 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-6-methoxyphenyl) hexanoate is sourced from PubChem (CID 175201199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).