1,4-dimethylcyclohexane;ethane;1-ethyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]oxycyclobutane;(1E,3Z)-1-ethylsulfanyl-2,3-dimethylhexa-1,3-diene

C35H68OS — CID 143683504

IUPAC1,4-dimethylcyclohexane;ethane;1-ethyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]oxycyclobutane;(1E,3Z)-1-ethylsulfanyl-2,3-dimethylhexa-1,3-diene
SMILESC/C=C(C)\C=C(/C)OC1CC(CC)C1.CC.CC.CC/C=C(C)\C(C)=C\SCC.CC1CCC(C)CC1
InChIInChI=1S/C13H22O.C10H18S.C8H16.2C2H6/c1-5-10(3)7-11(4)14-13-8-12(6-2)9-13;1-5-7-9(3)10(4)8-11-6-2;1-7-3-5-8(2)6-4-7;2*1-2/h5,7,12-13H,6,8-9H2,1-4H3;7-8H,5-6H2,1-4H3;7-8H,3-6H2,1-2H3;2*1-2H3/b10-5-,11-7+;9-7-,10-8+;;;
InChIKeyIQKZVHGULUVEDT-WAJKHWAYSA-N
MW537.00 g/mol
LogP12.95
Rot. Bonds8

About 1,4-dimethylcyclohexane;ethane;1-ethyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]oxycyclobutane;(1E,3Z)-1-ethylsulfanyl-2,3-dimethylhexa-1,3-diene

1,4-dimethylcyclohexane;ethane;1-ethyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]oxycyclobutane;(1E,3Z)-1-ethylsulfanyl-2,3-dimethylhexa-1,3-diene (PubChem CID 143683504) has the molecular formula C35H68OS and a molecular weight of 537.00 g/mol. Its IUPAC name is 1,4-dimethylcyclohexane;ethane;1-ethyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]oxycyclobutane;(1E,3Z)-1-ethylsulfanyl-2,3-dimethylhexa-1,3-diene.

Molecular Properties

Compound Name1,4-dimethylcyclohexane;ethane;1-ethyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]oxycyclobutane;(1E,3Z)-1-ethylsulfanyl-2,3-dimethylhexa-1,3-diene
PubChem CID143683504
Molecular FormulaC35H68OS
Molecular Weight537.00 g/mol
Exact Mass536.50
IUPAC Name1,4-dimethylcyclohexane;ethane;1-ethyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]oxycyclobutane;(1E,3Z)-1-ethylsulfanyl-2,3-dimethylhexa-1,3-diene
SMILESC/C=C(C)\C=C(/C)OC1CC(CC)C1.CC.CC.CC/C=C(C)\C(C)=C\SCC.CC1CCC(C)CC1
InChIInChI=1S/C13H22O.C10H18S.C8H16.2C2H6/c1-5-10(3)7-11(4)14-13-8-12(6-2)9-13;1-5-7-9(3)10(4)8-11-6-2;1-7-3-5-8(2)6-4-7;2*1-2/h5,7,12-13H,6,8-9H2,1-4H3;7-8H,5-6H2,1-4H3;7-8H,3-6H2,1-2H3;2*1-2H3/b10-5-,11-7+;9-7-,10-8+;;;
InChIKeyIQKZVHGULUVEDT-WAJKHWAYSA-N
XLogP12.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.00
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1,4-dimethylcyclohexane;ethane;1-ethyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]oxycyclobutane;(1E,3Z)-1-ethylsulfanyl-2,3-dimethylhexa-1,3-diene with MolForge

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Launch Full Analysis

Related Compounds

ethane;(7S)-1-ethenylsulfanyl-3,7-dimethyl-4-methylideneundec-2-ene;1-ethoxy-3-ethylcyclobutane;4-propan-2-ylidenehept-2-ene
CID 143682185
1,4-dimethylcyclohexane;(3Z,5E)-5-ethenyl-6-ethoxy-3-methylhepta-1,3,5-triene;ethyl-methyl-methylidene-lambda4-sulfane;hex-1-ene
CID 143682312

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylcyclohexane;ethane;1-ethyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]oxycyclobutane;(1E,3Z)-1-ethylsulfanyl-2,3-dimethylhexa-1,3-diene?
The IUPAC name of 1,4-dimethylcyclohexane;ethane;1-ethyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]oxycyclobutane;(1E,3Z)-1-ethylsulfanyl-2,3-dimethylhexa-1,3-diene (CID 143683504) is 1,4-dimethylcyclohexane;ethane;1-ethyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]oxycyclobutane;(1E,3Z)-1-ethylsulfanyl-2,3-dimethylhexa-1,3-diene.
What is the SMILES notation for 1,4-dimethylcyclohexane;ethane;1-ethyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]oxycyclobutane;(1E,3Z)-1-ethylsulfanyl-2,3-dimethylhexa-1,3-diene?
The canonical SMILES for 1,4-dimethylcyclohexane;ethane;1-ethyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]oxycyclobutane;(1E,3Z)-1-ethylsulfanyl-2,3-dimethylhexa-1,3-diene is C/C=C(C)\C=C(/C)OC1CC(CC)C1.CC.CC.CC/C=C(C)\C(C)=C\SCC.CC1CCC(C)CC1.
What is the InChIKey of 1,4-dimethylcyclohexane;ethane;1-ethyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]oxycyclobutane;(1E,3Z)-1-ethylsulfanyl-2,3-dimethylhexa-1,3-diene?
The InChIKey is IQKZVHGULUVEDT-WAJKHWAYSA-N. The full InChI is InChI=1S/C13H22O.C10H18S.C8H16.2C2H6/c1-5-10(3)7-11(4)14-13-8-12(6-2)9-13;1-5-7-9(3)10(4)8-11-6-2;1-7-3-5-8(2)6-4-7;2*1-2/h5,7,12-13H,6,8-9H2,1-4H3;7-8H,5-6H2,1-4H3;7-8H,3-6H2,1-2H3;2*1-2H3/b10-5-,11-7+;9-7-,10-8+;;;.
What are the key properties of 1,4-dimethylcyclohexane;ethane;1-ethyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]oxycyclobutane;(1E,3Z)-1-ethylsulfanyl-2,3-dimethylhexa-1,3-diene?
1,4-dimethylcyclohexane;ethane;1-ethyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]oxycyclobutane;(1E,3Z)-1-ethylsulfanyl-2,3-dimethylhexa-1,3-diene has a molecular weight of 537.00 g/mol, XLogP of 12.95, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylcyclohexane;ethane;1-ethyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]oxycyclobutane;(1E,3Z)-1-ethylsulfanyl-2,3-dimethylhexa-1,3-diene is sourced from PubChem (CID 143683504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).