(3E)-1-[(E)-3-methylbut-1-enyl]-3-(3-methylbut-2-enylidene)-2-propan-2-ylsulfanylcyclohexene

C19H30S — CID 58253012

IUPAC(3E)-1-[(E)-3-methylbut-1-enyl]-3-(3-methylbut-2-enylidene)-2-propan-2-ylsulfanylcyclohexene
SMILESCC(C)=C/C=C1\CCCC(/C=C/C(C)C)=C1SC(C)C
InChIInChI=1S/C19H30S/c1-14(2)10-12-17-8-7-9-18(13-11-15(3)4)19(17)20-16(5)6/h10-14,16H,7-9H2,1-6H3/b12-10+,18-13+
InChIKeyXVIRBDMYKPYRNN-OAQJZOFXSA-N
MW290.52 g/mol
LogP6.67
Rot. Bonds5

About (3E)-1-[(E)-3-methylbut-1-enyl]-3-(3-methylbut-2-enylidene)-2-propan-2-ylsulfanylcyclohexene

(3E)-1-[(E)-3-methylbut-1-enyl]-3-(3-methylbut-2-enylidene)-2-propan-2-ylsulfanylcyclohexene (PubChem CID 58253012) has the molecular formula C19H30S and a molecular weight of 290.52 g/mol. Its IUPAC name is (3E)-1-[(E)-3-methylbut-1-enyl]-3-(3-methylbut-2-enylidene)-2-propan-2-ylsulfanylcyclohexene.

Molecular Properties

Compound Name(3E)-1-[(E)-3-methylbut-1-enyl]-3-(3-methylbut-2-enylidene)-2-propan-2-ylsulfanylcyclohexene
PubChem CID58253012
Molecular FormulaC19H30S
Molecular Weight290.52 g/mol
Exact Mass290.21
IUPAC Name(3E)-1-[(E)-3-methylbut-1-enyl]-3-(3-methylbut-2-enylidene)-2-propan-2-ylsulfanylcyclohexene
SMILESCC(C)=C/C=C1\CCCC(/C=C/C(C)C)=C1SC(C)C
InChIInChI=1S/C19H30S/c1-14(2)10-12-17-8-7-9-18(13-11-15(3)4)19(17)20-16(5)6/h10-14,16H,7-9H2,1-6H3/b12-10+,18-13+
InChIKeyXVIRBDMYKPYRNN-OAQJZOFXSA-N
XLogP6.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.52
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-[(E)-3-methylbut-1-enyl]-3-(3-methylbut-2-enylidene)-2-propan-2-ylsulfanylcyclohexene?
The IUPAC name of (3E)-1-[(E)-3-methylbut-1-enyl]-3-(3-methylbut-2-enylidene)-2-propan-2-ylsulfanylcyclohexene (CID 58253012) is (3E)-1-[(E)-3-methylbut-1-enyl]-3-(3-methylbut-2-enylidene)-2-propan-2-ylsulfanylcyclohexene.
What is the SMILES notation for (3E)-1-[(E)-3-methylbut-1-enyl]-3-(3-methylbut-2-enylidene)-2-propan-2-ylsulfanylcyclohexene?
The canonical SMILES for (3E)-1-[(E)-3-methylbut-1-enyl]-3-(3-methylbut-2-enylidene)-2-propan-2-ylsulfanylcyclohexene is CC(C)=C/C=C1\CCCC(/C=C/C(C)C)=C1SC(C)C.
What is the InChIKey of (3E)-1-[(E)-3-methylbut-1-enyl]-3-(3-methylbut-2-enylidene)-2-propan-2-ylsulfanylcyclohexene?
The InChIKey is XVIRBDMYKPYRNN-OAQJZOFXSA-N. The full InChI is InChI=1S/C19H30S/c1-14(2)10-12-17-8-7-9-18(13-11-15(3)4)19(17)20-16(5)6/h10-14,16H,7-9H2,1-6H3/b12-10+,18-13+.
What are the key properties of (3E)-1-[(E)-3-methylbut-1-enyl]-3-(3-methylbut-2-enylidene)-2-propan-2-ylsulfanylcyclohexene?
(3E)-1-[(E)-3-methylbut-1-enyl]-3-(3-methylbut-2-enylidene)-2-propan-2-ylsulfanylcyclohexene has a molecular weight of 290.52 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[(E)-3-methylbut-1-enyl]-3-(3-methylbut-2-enylidene)-2-propan-2-ylsulfanylcyclohexene is sourced from PubChem (CID 58253012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).