(3Z,5Z)-5-(3,3-dimethylbut-1-en-2-ylsulfanylmethyl)-6,8,8-trimethylnona-1,3,5-triene

C19H32S — CID 138532253

IUPAC(3Z,5Z)-5-(3,3-dimethylbut-1-en-2-ylsulfanylmethyl)-6,8,8-trimethylnona-1,3,5-triene
SMILESC=C/C=C\C(CSC(=C)C(C)(C)C)=C(/C)CC(C)(C)C
InChIInChI=1S/C19H32S/c1-10-11-12-17(15(2)13-18(4,5)6)14-20-16(3)19(7,8)9/h10-12H,1,3,13-14H2,2,4-9H3/b12-11-,17-15-
InChIKeyKFSNLVKOYQGAHJ-MMHKUDGTSA-N
MW292.53 g/mol
LogP6.77
Rot. Bonds6

About (3Z,5Z)-5-(3,3-dimethylbut-1-en-2-ylsulfanylmethyl)-6,8,8-trimethylnona-1,3,5-triene

(3Z,5Z)-5-(3,3-dimethylbut-1-en-2-ylsulfanylmethyl)-6,8,8-trimethylnona-1,3,5-triene (PubChem CID 138532253) has the molecular formula C19H32S and a molecular weight of 292.53 g/mol. Its IUPAC name is (3Z,5Z)-5-(3,3-dimethylbut-1-en-2-ylsulfanylmethyl)-6,8,8-trimethylnona-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5Z)-5-(3,3-dimethylbut-1-en-2-ylsulfanylmethyl)-6,8,8-trimethylnona-1,3,5-triene
PubChem CID138532253
Molecular FormulaC19H32S
Molecular Weight292.53 g/mol
Exact Mass292.22
IUPAC Name(3Z,5Z)-5-(3,3-dimethylbut-1-en-2-ylsulfanylmethyl)-6,8,8-trimethylnona-1,3,5-triene
SMILESC=C/C=C\C(CSC(=C)C(C)(C)C)=C(/C)CC(C)(C)C
InChIInChI=1S/C19H32S/c1-10-11-12-17(15(2)13-18(4,5)6)14-20-16(3)19(7,8)9/h10-12H,1,3,13-14H2,2,4-9H3/b12-11-,17-15-
InChIKeyKFSNLVKOYQGAHJ-MMHKUDGTSA-N
XLogP6.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.53
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-5-(3,3-dimethylbut-1-en-2-ylsulfanylmethyl)-6,8,8-trimethylnona-1,3,5-triene?
The IUPAC name of (3Z,5Z)-5-(3,3-dimethylbut-1-en-2-ylsulfanylmethyl)-6,8,8-trimethylnona-1,3,5-triene (CID 138532253) is (3Z,5Z)-5-(3,3-dimethylbut-1-en-2-ylsulfanylmethyl)-6,8,8-trimethylnona-1,3,5-triene.
What is the SMILES notation for (3Z,5Z)-5-(3,3-dimethylbut-1-en-2-ylsulfanylmethyl)-6,8,8-trimethylnona-1,3,5-triene?
The canonical SMILES for (3Z,5Z)-5-(3,3-dimethylbut-1-en-2-ylsulfanylmethyl)-6,8,8-trimethylnona-1,3,5-triene is C=C/C=C\C(CSC(=C)C(C)(C)C)=C(/C)CC(C)(C)C.
What is the InChIKey of (3Z,5Z)-5-(3,3-dimethylbut-1-en-2-ylsulfanylmethyl)-6,8,8-trimethylnona-1,3,5-triene?
The InChIKey is KFSNLVKOYQGAHJ-MMHKUDGTSA-N. The full InChI is InChI=1S/C19H32S/c1-10-11-12-17(15(2)13-18(4,5)6)14-20-16(3)19(7,8)9/h10-12H,1,3,13-14H2,2,4-9H3/b12-11-,17-15-.
What are the key properties of (3Z,5Z)-5-(3,3-dimethylbut-1-en-2-ylsulfanylmethyl)-6,8,8-trimethylnona-1,3,5-triene?
(3Z,5Z)-5-(3,3-dimethylbut-1-en-2-ylsulfanylmethyl)-6,8,8-trimethylnona-1,3,5-triene has a molecular weight of 292.53 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-5-(3,3-dimethylbut-1-en-2-ylsulfanylmethyl)-6,8,8-trimethylnona-1,3,5-triene is sourced from PubChem (CID 138532253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).