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

C18H30OS — CID 142030879

IUPAC4-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]sulfanyl-1-methoxy-2-propan-2-ylcyclohexene
SMILESC/C=C(/C)C(SC1CCC(OC)=C(C(C)C)C1)=C(C)C
InChIInChI=1S/C18H30OS/c1-8-14(6)18(13(4)5)20-15-9-10-17(19-7)16(11-15)12(2)3/h8,12,15H,9-11H2,1-7H3/b14-8-
InChIKeyPBILQQWJBOENCF-ZSOIEALJSA-N
MW294.50 g/mol
LogP6.09
Rot. Bonds5

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

4-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]sulfanyl-1-methoxy-2-propan-2-ylcyclohexene (PubChem CID 142030879) has the molecular formula C18H30OS and a molecular weight of 294.50 g/mol. Its IUPAC name is 4-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]sulfanyl-1-methoxy-2-propan-2-ylcyclohexene.

Molecular Properties

Compound Name4-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]sulfanyl-1-methoxy-2-propan-2-ylcyclohexene
PubChem CID142030879
Molecular FormulaC18H30OS
Molecular Weight294.50 g/mol
Exact Mass294.20
IUPAC Name4-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]sulfanyl-1-methoxy-2-propan-2-ylcyclohexene
SMILESC/C=C(/C)C(SC1CCC(OC)=C(C(C)C)C1)=C(C)C
InChIInChI=1S/C18H30OS/c1-8-14(6)18(13(4)5)20-15-9-10-17(19-7)16(11-15)12(2)3/h8,12,15H,9-11H2,1-7H3/b14-8-
InChIKeyPBILQQWJBOENCF-ZSOIEALJSA-N
XLogP6.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.50
LogP ≤ 56.09
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 with MolForge

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Related Compounds

1-[2-(2-Methylpropylsulfanyl)propan-2-yl]-4-propan-2-yloxycyclohexa-1,3-diene
CID 91362396
4-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]sulfanyl-1-methoxy-2-propan-2-ylcyclohexene;propane
CID 142030878
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-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?
The IUPAC name of 4-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]sulfanyl-1-methoxy-2-propan-2-ylcyclohexene (CID 142030879) is 4-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]sulfanyl-1-methoxy-2-propan-2-ylcyclohexene.
What is the SMILES notation for 4-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]sulfanyl-1-methoxy-2-propan-2-ylcyclohexene?
The canonical SMILES for 4-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]sulfanyl-1-methoxy-2-propan-2-ylcyclohexene is C/C=C(/C)C(SC1CCC(OC)=C(C(C)C)C1)=C(C)C.
What is the InChIKey of 4-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]sulfanyl-1-methoxy-2-propan-2-ylcyclohexene?
The InChIKey is PBILQQWJBOENCF-ZSOIEALJSA-N. The full InChI is InChI=1S/C18H30OS/c1-8-14(6)18(13(4)5)20-15-9-10-17(19-7)16(11-15)12(2)3/h8,12,15H,9-11H2,1-7H3/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?
4-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]sulfanyl-1-methoxy-2-propan-2-ylcyclohexene has a molecular weight of 294.50 g/mol, XLogP of 6.09, 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 is sourced from PubChem (CID 142030879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).