1,3-bis(5-tetradecoxythiophen-2-yl)propan-2-one

C39H66O3S2 — CID 54201238

IUPAC1,3-bis(5-tetradecoxythiophen-2-yl)propan-2-one
SMILESCCCCCCCCCCCCCCOc1ccc(CC(=O)Cc2ccc(OCCCCCCCCCCCCCC)s2)s1
InChIInChI=1S/C39H66O3S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-31-41-38-29-27-36(43-38)33-35(40)34-37-28-30-39(44-37)42-32-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30H,3-26,31-34H2,1-2H3
InChIKeyPPKATYXDDZFXFN-UHFFFAOYSA-N
MW647.09 g/mol
LogP13.32
Rot. Bonds32

About 1,3-bis(5-tetradecoxythiophen-2-yl)propan-2-one

1,3-bis(5-tetradecoxythiophen-2-yl)propan-2-one (PubChem CID 54201238) has the molecular formula C39H66O3S2 and a molecular weight of 647.09 g/mol. Its IUPAC name is 1,3-bis(5-tetradecoxythiophen-2-yl)propan-2-one.

Molecular Properties

Compound Name1,3-bis(5-tetradecoxythiophen-2-yl)propan-2-one
PubChem CID54201238
Molecular FormulaC39H66O3S2
Molecular Weight647.09 g/mol
Exact Mass646.45
IUPAC Name1,3-bis(5-tetradecoxythiophen-2-yl)propan-2-one
SMILESCCCCCCCCCCCCCCOc1ccc(CC(=O)Cc2ccc(OCCCCCCCCCCCCCC)s2)s1
InChIInChI=1S/C39H66O3S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-31-41-38-29-27-36(43-38)33-35(40)34-37-28-30-39(44-37)42-32-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30H,3-26,31-34H2,1-2H3
InChIKeyPPKATYXDDZFXFN-UHFFFAOYSA-N
XLogP13.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.09
LogP ≤ 513.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-octadec-9-enoxy]thiophene-2-carboxylic acid
CID 21441818
2-bromo-5-dodecoxythiophene
CID 151403280
2,5-dipropoxythiophene
CID 18915039
2-butoxy-5-[4-(4-dodecoxyphenyl)phenyl]thiophene
CID 10863935
2-dodecoxy-5-thiophen-3-ylthiophene
CID 155797466
2-(4-docosoxyphenoxy)acetic acid
CID 139839551
2-octoxythiophene
CID 66725658
2-hexoxythiophene
CID 14473225
3-(5-ethylthiophen-2-yl)oxy-N,N-dimethylpropan-1-amine
CID 123794128
decyl 5-hexoxythieno[3,2-b]thiophene-2-carboxylate
CID 102163026
sodium;hydride;5-tetradecoxyfuran-2-carboxylic acid
CID 173446967
5-[(4-octoxyphenyl)methyl]thiophene-2-carbonyl chloride
CID 86235377

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(5-tetradecoxythiophen-2-yl)propan-2-one?
The IUPAC name of 1,3-bis(5-tetradecoxythiophen-2-yl)propan-2-one (CID 54201238) is 1,3-bis(5-tetradecoxythiophen-2-yl)propan-2-one.
What is the SMILES notation for 1,3-bis(5-tetradecoxythiophen-2-yl)propan-2-one?
The canonical SMILES for 1,3-bis(5-tetradecoxythiophen-2-yl)propan-2-one is CCCCCCCCCCCCCCOc1ccc(CC(=O)Cc2ccc(OCCCCCCCCCCCCCC)s2)s1.
What is the InChIKey of 1,3-bis(5-tetradecoxythiophen-2-yl)propan-2-one?
The InChIKey is PPKATYXDDZFXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H66O3S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-31-41-38-29-27-36(43-38)33-35(40)34-37-28-30-39(44-37)42-32-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30H,3-26,31-34H2,1-2H3.
What are the key properties of 1,3-bis(5-tetradecoxythiophen-2-yl)propan-2-one?
1,3-bis(5-tetradecoxythiophen-2-yl)propan-2-one has a molecular weight of 647.09 g/mol, XLogP of 13.32, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(5-tetradecoxythiophen-2-yl)propan-2-one is sourced from PubChem (CID 54201238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).