tert-butyl 2-[(3-hydroxycyclohexyl)methoxy]-2-methylpropanoate;phenylsulfanylbenzene;prop-1-ene

C30H44O4S — CID 142936162

IUPACtert-butyl 2-[(3-hydroxycyclohexyl)methoxy]-2-methylpropanoate;phenylsulfanylbenzene;prop-1-ene
SMILESC=CC.CC(C)(C)OC(=O)C(C)(C)OCC1CCCC(O)C1.c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C15H28O4.C12H10S.C3H6/c1-14(2,3)19-13(17)15(4,5)18-10-11-7-6-8-12(16)9-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-2/h11-12,16H,6-10H2,1-5H3;1-10H;3H,1H2,2H3
InChIKeyKQOAWTVBUOJZRY-UHFFFAOYSA-N
MW500.75 g/mol
LogP7.70
Rot. Bonds6

About tert-butyl 2-[(3-hydroxycyclohexyl)methoxy]-2-methylpropanoate;phenylsulfanylbenzene;prop-1-ene

tert-butyl 2-[(3-hydroxycyclohexyl)methoxy]-2-methylpropanoate;phenylsulfanylbenzene;prop-1-ene (PubChem CID 142936162) has the molecular formula C30H44O4S and a molecular weight of 500.75 g/mol. Its IUPAC name is tert-butyl 2-[(3-hydroxycyclohexyl)methoxy]-2-methylpropanoate;phenylsulfanylbenzene;prop-1-ene.

Molecular Properties

Compound Nametert-butyl 2-[(3-hydroxycyclohexyl)methoxy]-2-methylpropanoate;phenylsulfanylbenzene;prop-1-ene
PubChem CID142936162
Molecular FormulaC30H44O4S
Molecular Weight500.75 g/mol
Exact Mass500.30
IUPAC Nametert-butyl 2-[(3-hydroxycyclohexyl)methoxy]-2-methylpropanoate;phenylsulfanylbenzene;prop-1-ene
SMILESC=CC.CC(C)(C)OC(=O)C(C)(C)OCC1CCCC(O)C1.c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C15H28O4.C12H10S.C3H6/c1-14(2,3)19-13(17)15(4,5)18-10-11-7-6-8-12(16)9-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-2/h11-12,16H,6-10H2,1-5H3;1-10H;3H,1H2,2H3
InChIKeyKQOAWTVBUOJZRY-UHFFFAOYSA-N
XLogP7.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.75
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-hydroxycyclohexyl)methoxy]-2-methylpropanoate;phenylsulfanylbenzene;prop-1-ene?
The IUPAC name of tert-butyl 2-[(3-hydroxycyclohexyl)methoxy]-2-methylpropanoate;phenylsulfanylbenzene;prop-1-ene (CID 142936162) is tert-butyl 2-[(3-hydroxycyclohexyl)methoxy]-2-methylpropanoate;phenylsulfanylbenzene;prop-1-ene.
What is the SMILES notation for tert-butyl 2-[(3-hydroxycyclohexyl)methoxy]-2-methylpropanoate;phenylsulfanylbenzene;prop-1-ene?
The canonical SMILES for tert-butyl 2-[(3-hydroxycyclohexyl)methoxy]-2-methylpropanoate;phenylsulfanylbenzene;prop-1-ene is C=CC.CC(C)(C)OC(=O)C(C)(C)OCC1CCCC(O)C1.c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of tert-butyl 2-[(3-hydroxycyclohexyl)methoxy]-2-methylpropanoate;phenylsulfanylbenzene;prop-1-ene?
The InChIKey is KQOAWTVBUOJZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4.C12H10S.C3H6/c1-14(2,3)19-13(17)15(4,5)18-10-11-7-6-8-12(16)9-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-2/h11-12,16H,6-10H2,1-5H3;1-10H;3H,1H2,2H3.
What are the key properties of tert-butyl 2-[(3-hydroxycyclohexyl)methoxy]-2-methylpropanoate;phenylsulfanylbenzene;prop-1-ene?
tert-butyl 2-[(3-hydroxycyclohexyl)methoxy]-2-methylpropanoate;phenylsulfanylbenzene;prop-1-ene has a molecular weight of 500.75 g/mol, XLogP of 7.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-hydroxycyclohexyl)methoxy]-2-methylpropanoate;phenylsulfanylbenzene;prop-1-ene is sourced from PubChem (CID 142936162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).