1-[3,5-di(pentadecoxy)phenyl]ethanone

C38H68O3 — CID 70379796

IUPAC1-[3,5-di(pentadecoxy)phenyl]ethanone
SMILESCCCCCCCCCCCCCCCOc1cc(OCCCCCCCCCCCCCCC)cc(C(C)=O)c1
InChIInChI=1S/C38H68O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-40-37-32-36(35(3)39)33-38(34-37)41-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h32-34H,4-31H2,1-3H3
InChIKeyBTMZDIWLKTUMCH-UHFFFAOYSA-N
MW572.96 g/mol
LogP12.83
Rot. Bonds31

About 1-[3,5-di(pentadecoxy)phenyl]ethanone

1-[3,5-di(pentadecoxy)phenyl]ethanone (PubChem CID 70379796) has the molecular formula C38H68O3 and a molecular weight of 572.96 g/mol. Its IUPAC name is 1-[3,5-di(pentadecoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3,5-di(pentadecoxy)phenyl]ethanone
PubChem CID70379796
Molecular FormulaC38H68O3
Molecular Weight572.96 g/mol
Exact Mass572.52
IUPAC Name1-[3,5-di(pentadecoxy)phenyl]ethanone
SMILESCCCCCCCCCCCCCCCOc1cc(OCCCCCCCCCCCCCCC)cc(C(C)=O)c1
InChIInChI=1S/C38H68O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-40-37-32-36(35(3)39)33-38(34-37)41-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h32-34H,4-31H2,1-3H3
InChIKeyBTMZDIWLKTUMCH-UHFFFAOYSA-N
XLogP12.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.96
LogP ≤ 512.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-di(pentadecoxy)benzamide
CID 69275649
1-(3-henicosoxyphenyl)ethanone
CID 23127401
methyl 3,5-di(nonoxy)benzoate
CID 69305989
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
5-nonoxybenzene-1,3-dicarboxylic acid
CID 101082617
1-[3,5-bis(3-hydroxypropoxy)phenyl]ethanone
CID 118893996
1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
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
3-hexoxy-5-(4-methylpentoxy)benzoic acid
CID 145448614
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687
1-(3,5-difluoro-4-pentoxyphenyl)ethanone
CID 91657642
1-(3,4-diheptoxyphenyl)ethanone
CID 23127596

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-di(pentadecoxy)phenyl]ethanone?
The IUPAC name of 1-[3,5-di(pentadecoxy)phenyl]ethanone (CID 70379796) is 1-[3,5-di(pentadecoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3,5-di(pentadecoxy)phenyl]ethanone?
The canonical SMILES for 1-[3,5-di(pentadecoxy)phenyl]ethanone is CCCCCCCCCCCCCCCOc1cc(OCCCCCCCCCCCCCCC)cc(C(C)=O)c1.
What is the InChIKey of 1-[3,5-di(pentadecoxy)phenyl]ethanone?
The InChIKey is BTMZDIWLKTUMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H68O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-40-37-32-36(35(3)39)33-38(34-37)41-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h32-34H,4-31H2,1-3H3.
What are the key properties of 1-[3,5-di(pentadecoxy)phenyl]ethanone?
1-[3,5-di(pentadecoxy)phenyl]ethanone has a molecular weight of 572.96 g/mol, XLogP of 12.83, 31 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-di(pentadecoxy)phenyl]ethanone is sourced from PubChem (CID 70379796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).