1-(3,4,5-triheptoxyphenyl)ethanone

C29H50O4 — CID 23127598

IUPAC1-(3,4,5-triheptoxyphenyl)ethanone
SMILESCCCCCCCOc1cc(C(C)=O)cc(OCCCCCCC)c1OCCCCCCC
InChIInChI=1S/C29H50O4/c1-5-8-11-14-17-20-31-27-23-26(25(4)30)24-28(32-21-18-15-12-9-6-2)29(27)33-22-19-16-13-10-7-3/h23-24H,5-22H2,1-4H3
InChIKeyKTRYWWDYCUWSNY-UHFFFAOYSA-N
MW462.72 g/mol
LogP8.94
Rot. Bonds22

About 1-(3,4,5-triheptoxyphenyl)ethanone

1-(3,4,5-triheptoxyphenyl)ethanone (PubChem CID 23127598) has the molecular formula C29H50O4 and a molecular weight of 462.72 g/mol. Its IUPAC name is 1-(3,4,5-triheptoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(3,4,5-triheptoxyphenyl)ethanone
PubChem CID23127598
Molecular FormulaC29H50O4
Molecular Weight462.72 g/mol
Exact Mass462.37
IUPAC Name1-(3,4,5-triheptoxyphenyl)ethanone
SMILESCCCCCCCOc1cc(C(C)=O)cc(OCCCCCCC)c1OCCCCCCC
InChIInChI=1S/C29H50O4/c1-5-8-11-14-17-20-31-27-23-26(25(4)30)24-28(32-21-18-15-12-9-6-2)29(27)33-22-19-16-13-10-7-3/h23-24H,5-22H2,1-4H3
InChIKeyKTRYWWDYCUWSNY-UHFFFAOYSA-N
XLogP8.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
lithium 3,4,5-trioctadecoxybenzoate
CID 101159278
1-(11,17,23,29,35-pentaacetyl-37,38,39,40,41,42-hexahexoxy-5-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)ethanone
CID 102592322
1-(3,5-difluoro-4-pentoxyphenyl)ethanone
CID 91657642
1-(3,4-diheptoxyphenyl)ethanone
CID 23127596
1-[3,4-di(nonoxy)phenyl]ethanone
CID 23127426
1-[3,5-di(pentadecoxy)phenyl]ethanone
CID 70379796
1-[3,4,5-tris(hex-5-ynoxy)phenyl]ethanone
CID 166834577
1,3-bis(3,4,5-trihexadecoxyphenyl)urea
CID 86039677
1-(4-acetyl-2,5-dihexadecoxyphenyl)ethanone
CID 101035610
propanoyl 3,4,5-trioctadecoxybenzenecarboperoxoate
CID 153328133
5-methyl-1,2,3-tri(undecoxy)benzene
CID 91267120

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,5-triheptoxyphenyl)ethanone?
The IUPAC name of 1-(3,4,5-triheptoxyphenyl)ethanone (CID 23127598) is 1-(3,4,5-triheptoxyphenyl)ethanone.
What is the SMILES notation for 1-(3,4,5-triheptoxyphenyl)ethanone?
The canonical SMILES for 1-(3,4,5-triheptoxyphenyl)ethanone is CCCCCCCOc1cc(C(C)=O)cc(OCCCCCCC)c1OCCCCCCC.
What is the InChIKey of 1-(3,4,5-triheptoxyphenyl)ethanone?
The InChIKey is KTRYWWDYCUWSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O4/c1-5-8-11-14-17-20-31-27-23-26(25(4)30)24-28(32-21-18-15-12-9-6-2)29(27)33-22-19-16-13-10-7-3/h23-24H,5-22H2,1-4H3.
What are the key properties of 1-(3,4,5-triheptoxyphenyl)ethanone?
1-(3,4,5-triheptoxyphenyl)ethanone has a molecular weight of 462.72 g/mol, XLogP of 8.94, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,5-triheptoxyphenyl)ethanone is sourced from PubChem (CID 23127598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).