(3E,5Z)-3-tert-butyl-4-(2-tert-butylsulfanylprop-2-enyl)hepta-1,3,5-triene

C18H30S — CID 134232876

IUPAC(3E,5Z)-3-tert-butyl-4-(2-tert-butylsulfanylprop-2-enyl)hepta-1,3,5-triene
SMILESC=C/C(=C(\C=C/C)CC(=C)SC(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H30S/c1-10-12-15(16(11-2)17(4,5)6)13-14(3)19-18(7,8)9/h10-12H,2-3,13H2,1,4-9H3/b12-10-,16-15-
InChIKeyUXGWKYWWCIUHJJ-LYZHNOTLSA-N
MW278.51 g/mol
LogP6.53
Rot. Bonds5

About (3E,5Z)-3-tert-butyl-4-(2-tert-butylsulfanylprop-2-enyl)hepta-1,3,5-triene

(3E,5Z)-3-tert-butyl-4-(2-tert-butylsulfanylprop-2-enyl)hepta-1,3,5-triene (PubChem CID 134232876) has the molecular formula C18H30S and a molecular weight of 278.51 g/mol. Its IUPAC name is (3E,5Z)-3-tert-butyl-4-(2-tert-butylsulfanylprop-2-enyl)hepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5Z)-3-tert-butyl-4-(2-tert-butylsulfanylprop-2-enyl)hepta-1,3,5-triene
PubChem CID134232876
Molecular FormulaC18H30S
Molecular Weight278.51 g/mol
Exact Mass278.21
IUPAC Name(3E,5Z)-3-tert-butyl-4-(2-tert-butylsulfanylprop-2-enyl)hepta-1,3,5-triene
SMILESC=C/C(=C(\C=C/C)CC(=C)SC(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H30S/c1-10-12-15(16(11-2)17(4,5)6)13-14(3)19-18(7,8)9/h10-12H,2-3,13H2,1,4-9H3/b12-10-,16-15-
InChIKeyUXGWKYWWCIUHJJ-LYZHNOTLSA-N
XLogP6.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.51
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3E,5Z)-3-tert-butyl-4-(2-tert-butylsulfanylprop-2-enyl)hepta-1,3,5-triene with MolForge

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Related Compounds

(6Z)-3,5-dimethylideneocta-1,6-diene
CID 142353486
2-tert-butylsulfanyl-6,6-dimethyl-5-methylidenehepta-1,3-diene
CID 123259234
(5E)-3,4-bis(ethenyl)hepta-1,3,5-triene
CID 142110830
(Z)-N-ethenyl-2,2-dimethylhex-4-en-3-imine
CID 129035901
4-ethylidene-6-propan-2-ylidenenona-1,7-diene
CID 91411455
ethane;(3Z,5Z)-4-ethenyl-3-ethylhepta-1,3,5-triene
CID 143972745
(2Z,7Z)-4,6-dimethylidene-5-prop-2-enylnona-2,7-dien-5-ol
CID 89410828
ethane;(3E,5Z)-4-ethenyl-3-ethylhepta-1,3,5-triene
CID 145032190
(3Z)-3,6,6-trimethylhepta-1,3-diene
CID 143290356
(4E)-5-bromo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-one
CID 142230705
5-bromo-4-ethyl-6-methylidenenona-2,4,7-triene
CID 123219391
(2E)-4-bromo-N-tert-butylsulfanyl-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine;ethane
CID 171086406

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-3-tert-butyl-4-(2-tert-butylsulfanylprop-2-enyl)hepta-1,3,5-triene?
The IUPAC name of (3E,5Z)-3-tert-butyl-4-(2-tert-butylsulfanylprop-2-enyl)hepta-1,3,5-triene (CID 134232876) is (3E,5Z)-3-tert-butyl-4-(2-tert-butylsulfanylprop-2-enyl)hepta-1,3,5-triene.
What is the SMILES notation for (3E,5Z)-3-tert-butyl-4-(2-tert-butylsulfanylprop-2-enyl)hepta-1,3,5-triene?
The canonical SMILES for (3E,5Z)-3-tert-butyl-4-(2-tert-butylsulfanylprop-2-enyl)hepta-1,3,5-triene is C=C/C(=C(\C=C/C)CC(=C)SC(C)(C)C)C(C)(C)C.
What is the InChIKey of (3E,5Z)-3-tert-butyl-4-(2-tert-butylsulfanylprop-2-enyl)hepta-1,3,5-triene?
The InChIKey is UXGWKYWWCIUHJJ-LYZHNOTLSA-N. The full InChI is InChI=1S/C18H30S/c1-10-12-15(16(11-2)17(4,5)6)13-14(3)19-18(7,8)9/h10-12H,2-3,13H2,1,4-9H3/b12-10-,16-15-.
What are the key properties of (3E,5Z)-3-tert-butyl-4-(2-tert-butylsulfanylprop-2-enyl)hepta-1,3,5-triene?
(3E,5Z)-3-tert-butyl-4-(2-tert-butylsulfanylprop-2-enyl)hepta-1,3,5-triene has a molecular weight of 278.51 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-3-tert-butyl-4-(2-tert-butylsulfanylprop-2-enyl)hepta-1,3,5-triene is sourced from PubChem (CID 134232876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).