acetaldehyde;4-(4-methoxyhexylsulfanyl)benzoic acid

C16H24O4S — CID 158116103

IUPACacetaldehyde;4-(4-methoxyhexylsulfanyl)benzoic acid
SMILESCC=O.CCC(CCCSc1ccc(C(=O)O)cc1)OC
InChIInChI=1S/C14H20O3S.C2H4O/c1-3-12(17-2)5-4-10-18-13-8-6-11(7-9-13)14(15)16;1-2-3/h6-9,12H,3-5,10H2,1-2H3,(H,15,16);2H,1H3
InChIKeyFRADXRHKOWNEAK-UHFFFAOYSA-N
MW312.43 g/mol
LogP3.89
Rot. Bonds8

About acetaldehyde;4-(4-methoxyhexylsulfanyl)benzoic acid

acetaldehyde;4-(4-methoxyhexylsulfanyl)benzoic acid (PubChem CID 158116103) has the molecular formula C16H24O4S and a molecular weight of 312.43 g/mol. Its IUPAC name is acetaldehyde;4-(4-methoxyhexylsulfanyl)benzoic acid.

Molecular Properties

Compound Nameacetaldehyde;4-(4-methoxyhexylsulfanyl)benzoic acid
PubChem CID158116103
Molecular FormulaC16H24O4S
Molecular Weight312.43 g/mol
Exact Mass312.14
IUPAC Nameacetaldehyde;4-(4-methoxyhexylsulfanyl)benzoic acid
SMILESCC=O.CCC(CCCSc1ccc(C(=O)O)cc1)OC
InChIInChI=1S/C14H20O3S.C2H4O/c1-3-12(17-2)5-4-10-18-13-8-6-11(7-9-13)14(15)16;1-2-3/h6-9,12H,3-5,10H2,1-2H3,(H,15,16);2H,1H3
InChIKeyFRADXRHKOWNEAK-UHFFFAOYSA-N
XLogP3.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid
CID 101056117
4-(4-butylsulfanylphenyl)benzoic acid
CID 70387556
4-(1-methoxypropyl)benzoic acid
CID 69343371
4-[4-(diethylamino)-4-oxobutyl]sulfanylbenzoic acid
CID 43169843
4-(4-diethoxyphosphorylbutylsulfanyl)benzoic acid
CID 101037016
4-(2-methylbutylsulfanyl)benzoic acid
CID 62105841
4-(7-carboxy-6-hydroxyheptyl)sulfanylbenzoic acid
CID 22141965
4-(3-phenylpropylsulfanyl)benzoic acid
CID 22487003
(E)-3-(4-propylsulfanylphenyl)but-2-enoic acid
CID 83958388
4-(2,2-diethoxyethylsulfanyl)benzoic acid
CID 80503201
4-[3-(4-fluorophenyl)sulfanylpropoxy]benzoic acid
CID 63099439
4-(2-methylpropylsulfanyl)benzoic acid
CID 16793794

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;4-(4-methoxyhexylsulfanyl)benzoic acid?
The IUPAC name of acetaldehyde;4-(4-methoxyhexylsulfanyl)benzoic acid (CID 158116103) is acetaldehyde;4-(4-methoxyhexylsulfanyl)benzoic acid.
What is the SMILES notation for acetaldehyde;4-(4-methoxyhexylsulfanyl)benzoic acid?
The canonical SMILES for acetaldehyde;4-(4-methoxyhexylsulfanyl)benzoic acid is CC=O.CCC(CCCSc1ccc(C(=O)O)cc1)OC.
What is the InChIKey of acetaldehyde;4-(4-methoxyhexylsulfanyl)benzoic acid?
The InChIKey is FRADXRHKOWNEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S.C2H4O/c1-3-12(17-2)5-4-10-18-13-8-6-11(7-9-13)14(15)16;1-2-3/h6-9,12H,3-5,10H2,1-2H3,(H,15,16);2H,1H3.
What are the key properties of acetaldehyde;4-(4-methoxyhexylsulfanyl)benzoic acid?
acetaldehyde;4-(4-methoxyhexylsulfanyl)benzoic acid has a molecular weight of 312.43 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;4-(4-methoxyhexylsulfanyl)benzoic acid is sourced from PubChem (CID 158116103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).