4-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]sulfanyl-1-methoxy-2-propan-2-ylcyclohexene;propane

C21H38OS — CID 142030878

IUPAC4-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]sulfanyl-1-methoxy-2-propan-2-ylcyclohexene;propane
SMILESC/C=C(/C)C(SC1CCC(OC)=C(C(C)C)C1)=C(C)C.CCC
InChIInChI=1S/C18H30OS.C3H8/c1-8-14(6)18(13(4)5)20-15-9-10-17(19-7)16(11-15)12(2)3;1-3-2/h8,12,15H,9-11H2,1-7H3;3H2,1-2H3/b14-8-;
InChIKeyOJLNJTXVRAUVHH-ZXDBEMHSSA-N
MW338.60 g/mol
LogP7.51
Rot. Bonds5

About 4-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]sulfanyl-1-methoxy-2-propan-2-ylcyclohexene;propane

4-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]sulfanyl-1-methoxy-2-propan-2-ylcyclohexene;propane (PubChem CID 142030878) has the molecular formula C21H38OS and a molecular weight of 338.60 g/mol. Its IUPAC name is 4-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]sulfanyl-1-methoxy-2-propan-2-ylcyclohexene;propane.

Molecular Properties

Compound Name4-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]sulfanyl-1-methoxy-2-propan-2-ylcyclohexene;propane
PubChem CID142030878
Molecular FormulaC21H38OS
Molecular Weight338.60 g/mol
Exact Mass338.26
IUPAC Name4-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]sulfanyl-1-methoxy-2-propan-2-ylcyclohexene;propane
SMILESC/C=C(/C)C(SC1CCC(OC)=C(C(C)C)C1)=C(C)C.CCC
InChIInChI=1S/C18H30OS.C3H8/c1-8-14(6)18(13(4)5)20-15-9-10-17(19-7)16(11-15)12(2)3;1-3-2/h8,12,15H,9-11H2,1-7H3;3H2,1-2H3/b14-8-;
InChIKeyOJLNJTXVRAUVHH-ZXDBEMHSSA-N
XLogP7.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.60
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]sulfanyl-1-methoxy-2-propan-2-ylcyclohexene;propane with MolForge

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Related Compounds

1-[2-(2-Methylpropylsulfanyl)propan-2-yl]-4-propan-2-yloxycyclohexa-1,3-diene
CID 91362396
1-(2-Methylpropyl)-4-(4-methylsulfanylcyclohexa-1,3-dien-1-yl)oxycyclohexa-1,3-diene
CID 142052840
3-cyclohexa-1,3-dien-1-yl-5-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]thiophene
CID 166864979
4-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]sulfanyl-1-methoxy-2-propan-2-ylcyclohexene
CID 142030879
4-Methoxy-5-[1-[3-(3-methylpentyl)cyclohexa-1,3-dien-1-yl]ethenyl]-2,3-dihydrothiophene
CID 142050477

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]sulfanyl-1-methoxy-2-propan-2-ylcyclohexene;propane?
The IUPAC name of 4-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]sulfanyl-1-methoxy-2-propan-2-ylcyclohexene;propane (CID 142030878) is 4-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]sulfanyl-1-methoxy-2-propan-2-ylcyclohexene;propane.
What is the SMILES notation for 4-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]sulfanyl-1-methoxy-2-propan-2-ylcyclohexene;propane?
The canonical SMILES for 4-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]sulfanyl-1-methoxy-2-propan-2-ylcyclohexene;propane is C/C=C(/C)C(SC1CCC(OC)=C(C(C)C)C1)=C(C)C.CCC.
What is the InChIKey of 4-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]sulfanyl-1-methoxy-2-propan-2-ylcyclohexene;propane?
The InChIKey is OJLNJTXVRAUVHH-ZXDBEMHSSA-N. The full InChI is InChI=1S/C18H30OS.C3H8/c1-8-14(6)18(13(4)5)20-15-9-10-17(19-7)16(11-15)12(2)3;1-3-2/h8,12,15H,9-11H2,1-7H3;3H2,1-2H3/b14-8-;.
What are the key properties of 4-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]sulfanyl-1-methoxy-2-propan-2-ylcyclohexene;propane?
4-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]sulfanyl-1-methoxy-2-propan-2-ylcyclohexene;propane has a molecular weight of 338.60 g/mol, XLogP of 7.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]sulfanyl-1-methoxy-2-propan-2-ylcyclohexene;propane is sourced from PubChem (CID 142030878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).