[2-[1-[1-(2-acetyloxyphenyl)hept-2-ynylsulfanyl]hept-2-ynyl]phenyl] acetate

C30H34O4S — CID 68810923

IUPAC[2-[1-[1-(2-acetyloxyphenyl)hept-2-ynylsulfanyl]hept-2-ynyl]phenyl] acetate
SMILESCCCCC#CC(SC(C#CCCCC)c1ccccc1OC(C)=O)c1ccccc1OC(C)=O
InChIInChI=1S/C30H34O4S/c1-5-7-9-11-21-29(25-17-13-15-19-27(25)33-23(3)31)35-30(22-12-10-8-6-2)26-18-14-16-20-28(26)34-24(4)32/h13-20,29-30H,5-10H2,1-4H3
InChIKeyHIUOHIYALIILEA-UHFFFAOYSA-N
MW490.67 g/mol
LogP7.44
Rot. Bonds10

About [2-[1-[1-(2-acetyloxyphenyl)hept-2-ynylsulfanyl]hept-2-ynyl]phenyl] acetate

[2-[1-[1-(2-acetyloxyphenyl)hept-2-ynylsulfanyl]hept-2-ynyl]phenyl] acetate (PubChem CID 68810923) has the molecular formula C30H34O4S and a molecular weight of 490.67 g/mol. Its IUPAC name is [2-[1-[1-(2-acetyloxyphenyl)hept-2-ynylsulfanyl]hept-2-ynyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[1-[1-(2-acetyloxyphenyl)hept-2-ynylsulfanyl]hept-2-ynyl]phenyl] acetate
PubChem CID68810923
Molecular FormulaC30H34O4S
Molecular Weight490.67 g/mol
Exact Mass490.22
IUPAC Name[2-[1-[1-(2-acetyloxyphenyl)hept-2-ynylsulfanyl]hept-2-ynyl]phenyl] acetate
SMILESCCCCC#CC(SC(C#CCCCC)c1ccccc1OC(C)=O)c1ccccc1OC(C)=O
InChIInChI=1S/C30H34O4S/c1-5-7-9-11-21-29(25-17-13-15-19-27(25)33-23(3)31)35-30(22-12-10-8-6-2)26-18-14-16-20-28(26)34-24(4)32/h13-20,29-30H,5-10H2,1-4H3
InChIKeyHIUOHIYALIILEA-UHFFFAOYSA-N
XLogP7.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-hex-1-ynoxyphenyl) acetate
CID 10609608
1-(2-ethynylphenyl)hept-2-ynyl acetate
CID 135077235
methyl (3S)-3-(2-methoxyphenyl)-2,2-dimethylnon-4-ynoate
CID 100946422
1-butylsulfanylhept-2-ynylbenzene
CID 101226273
2-(1-hydroxyhept-2-ynyl)phenol
CID 23727446
(4-benzoyl-2-hex-1-ynylphenyl) acetate
CID 10687166
[2-[1-[1-(2-acetyloxyphenyl)prop-2-enylsulfanyl]prop-2-enyl]phenyl] acetate
CID 70247205
(2-acetyloxyphenyl) 2-propylhexanoate
CID 90025375
2-acetyloxybenzoic acid;azane;ethanol;hydrate
CID 174981083
[2-[(E)-hept-2-en-3-yl]oxyphenyl] acetate
CID 13047622
1-(2-hept-2-ynoylphenyl)hept-2-yn-1-one
CID 164666066
2-(2-acetyloxybenzoyl)oxybenzoic acid;1-chloropentane
CID 174970896

Frequently Asked Questions

What is the IUPAC name of [2-[1-[1-(2-acetyloxyphenyl)hept-2-ynylsulfanyl]hept-2-ynyl]phenyl] acetate?
The IUPAC name of [2-[1-[1-(2-acetyloxyphenyl)hept-2-ynylsulfanyl]hept-2-ynyl]phenyl] acetate (CID 68810923) is [2-[1-[1-(2-acetyloxyphenyl)hept-2-ynylsulfanyl]hept-2-ynyl]phenyl] acetate.
What is the SMILES notation for [2-[1-[1-(2-acetyloxyphenyl)hept-2-ynylsulfanyl]hept-2-ynyl]phenyl] acetate?
The canonical SMILES for [2-[1-[1-(2-acetyloxyphenyl)hept-2-ynylsulfanyl]hept-2-ynyl]phenyl] acetate is CCCCC#CC(SC(C#CCCCC)c1ccccc1OC(C)=O)c1ccccc1OC(C)=O.
What is the InChIKey of [2-[1-[1-(2-acetyloxyphenyl)hept-2-ynylsulfanyl]hept-2-ynyl]phenyl] acetate?
The InChIKey is HIUOHIYALIILEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O4S/c1-5-7-9-11-21-29(25-17-13-15-19-27(25)33-23(3)31)35-30(22-12-10-8-6-2)26-18-14-16-20-28(26)34-24(4)32/h13-20,29-30H,5-10H2,1-4H3.
What are the key properties of [2-[1-[1-(2-acetyloxyphenyl)hept-2-ynylsulfanyl]hept-2-ynyl]phenyl] acetate?
[2-[1-[1-(2-acetyloxyphenyl)hept-2-ynylsulfanyl]hept-2-ynyl]phenyl] acetate has a molecular weight of 490.67 g/mol, XLogP of 7.44, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[1-(2-acetyloxyphenyl)hept-2-ynylsulfanyl]hept-2-ynyl]phenyl] acetate is sourced from PubChem (CID 68810923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).