(4-acetyloxy-2,5-dibutoxyphenyl) acetate

C18H26O6 — CID 101485815

IUPAC(4-acetyloxy-2,5-dibutoxyphenyl) acetate
SMILESCCCCOc1cc(OC(C)=O)c(OCCCC)cc1OC(C)=O
InChIInChI=1S/C18H26O6/c1-5-7-9-21-15-11-18(24-14(4)20)16(22-10-8-6-2)12-17(15)23-13(3)19/h11-12H,5-10H2,1-4H3
InChIKeyKWNGFKMXWBDDIJ-UHFFFAOYSA-N
MW338.40 g/mol
LogP3.89
Rot. Bonds10

About (4-acetyloxy-2,5-dibutoxyphenyl) acetate

(4-acetyloxy-2,5-dibutoxyphenyl) acetate (PubChem CID 101485815) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is (4-acetyloxy-2,5-dibutoxyphenyl) acetate.

Molecular Properties

Compound Name(4-acetyloxy-2,5-dibutoxyphenyl) acetate
PubChem CID101485815
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Name(4-acetyloxy-2,5-dibutoxyphenyl) acetate
SMILESCCCCOc1cc(OC(C)=O)c(OCCCC)cc1OC(C)=O
InChIInChI=1S/C18H26O6/c1-5-7-9-21-15-11-18(24-14(4)20)16(22-10-8-6-2)12-17(15)23-13(3)19/h11-12H,5-10H2,1-4H3
InChIKeyKWNGFKMXWBDDIJ-UHFFFAOYSA-N
XLogP3.89
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(11-acetyloxy-1,4,5,8,9,12-hexadeuterio-3,6,7,10-tetrapentoxytriphenylen-2-yl) acetate
CID 101404156
(4-butoxy-3,5-dimethylphenyl) acetate
CID 91036893
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
methyl 2-acetyloxy-4-butoxybenzoate
CID 46841949
1-(4-acetyl-2,5-dihexadecoxyphenyl)ethanone
CID 101035610
1-(3-butoxy-4-methoxyphenyl)ethanone
CID 21189688
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
bis(3,6,7,10,11-pentapentoxytriphenylen-2-yl) dodecanedioate
CID 100981961
(7-hexoxynaphthalen-1-yl) acetate
CID 150519564
(4-hexoxy-3-methoxynaphthalen-1-yl) acetate
CID 19873098
4,5-dibutoxybenzene-1,2-dithiol
CID 177461948
(4-acetyloxy-3-heptylphenyl) acetate
CID 15642754

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-2,5-dibutoxyphenyl) acetate?
The IUPAC name of (4-acetyloxy-2,5-dibutoxyphenyl) acetate (CID 101485815) is (4-acetyloxy-2,5-dibutoxyphenyl) acetate.
What is the SMILES notation for (4-acetyloxy-2,5-dibutoxyphenyl) acetate?
The canonical SMILES for (4-acetyloxy-2,5-dibutoxyphenyl) acetate is CCCCOc1cc(OC(C)=O)c(OCCCC)cc1OC(C)=O.
What is the InChIKey of (4-acetyloxy-2,5-dibutoxyphenyl) acetate?
The InChIKey is KWNGFKMXWBDDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6/c1-5-7-9-21-15-11-18(24-14(4)20)16(22-10-8-6-2)12-17(15)23-13(3)19/h11-12H,5-10H2,1-4H3.
What are the key properties of (4-acetyloxy-2,5-dibutoxyphenyl) acetate?
(4-acetyloxy-2,5-dibutoxyphenyl) acetate has a molecular weight of 338.40 g/mol, XLogP of 3.89, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-2,5-dibutoxyphenyl) acetate is sourced from PubChem (CID 101485815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).