(3Z,6Z,8Z,9Z)-4-[(E)-3-fluoro-1-methylsulfanylprop-1-enyl]-6,7-dimethyl-8-prop-2-enylidenedodeca-1,3,6,9,11-pentaene

C21H27FS — CID 126516765

IUPAC(3Z,6Z,8Z,9Z)-4-[(E)-3-fluoro-1-methylsulfanylprop-1-enyl]-6,7-dimethyl-8-prop-2-enylidenedodeca-1,3,6,9,11-pentaene
SMILESC=C/C=C\C(=C\C=C)\C(C)=C(\C)CC(=C/C=C)/C(=C\CF)SC
InChIInChI=1S/C21H27FS/c1-7-10-13-19(11-8-2)18(5)17(4)16-20(12-9-3)21(23-6)14-15-22/h7-14H,1-3,15-16H2,4-6H3/b13-10-,18-17-,19-11-,20-12-,21-14+
InChIKeyAMROBQJWEKYNSR-UEMKSXDHSA-N
MW330.51 g/mol
LogP6.90
Rot. Bonds10

About (3Z,6Z,8Z,9Z)-4-[(E)-3-fluoro-1-methylsulfanylprop-1-enyl]-6,7-dimethyl-8-prop-2-enylidenedodeca-1,3,6,9,11-pentaene

(3Z,6Z,8Z,9Z)-4-[(E)-3-fluoro-1-methylsulfanylprop-1-enyl]-6,7-dimethyl-8-prop-2-enylidenedodeca-1,3,6,9,11-pentaene (PubChem CID 126516765) has the molecular formula C21H27FS and a molecular weight of 330.51 g/mol. Its IUPAC name is (3Z,6Z,8Z,9Z)-4-[(E)-3-fluoro-1-methylsulfanylprop-1-enyl]-6,7-dimethyl-8-prop-2-enylidenedodeca-1,3,6,9,11-pentaene.

Molecular Properties

Compound Name(3Z,6Z,8Z,9Z)-4-[(E)-3-fluoro-1-methylsulfanylprop-1-enyl]-6,7-dimethyl-8-prop-2-enylidenedodeca-1,3,6,9,11-pentaene
PubChem CID126516765
Molecular FormulaC21H27FS
Molecular Weight330.51 g/mol
Exact Mass330.18
IUPAC Name(3Z,6Z,8Z,9Z)-4-[(E)-3-fluoro-1-methylsulfanylprop-1-enyl]-6,7-dimethyl-8-prop-2-enylidenedodeca-1,3,6,9,11-pentaene
SMILESC=C/C=C\C(=C\C=C)\C(C)=C(\C)CC(=C/C=C)/C(=C\CF)SC
InChIInChI=1S/C21H27FS/c1-7-10-13-19(11-8-2)18(5)17(4)16-20(12-9-3)21(23-6)14-15-22/h7-14H,1-3,15-16H2,4-6H3/b13-10-,18-17-,19-11-,20-12-,21-14+
InChIKeyAMROBQJWEKYNSR-UEMKSXDHSA-N
XLogP6.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3Z,6Z,8Z,9Z)-4-[(E)-3-fluoro-1-methylsulfanylprop-1-enyl]-6,7-dimethyl-8-prop-2-enylidenedodeca-1,3,6,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,6Z,8Z,9Z)-4-[(E)-3-fluoro-1-methylsulfanylprop-1-enyl]-6,7-dimethyl-8-prop-2-enylidenedodeca-1,3,6,9,11-pentaene?
The IUPAC name of (3Z,6Z,8Z,9Z)-4-[(E)-3-fluoro-1-methylsulfanylprop-1-enyl]-6,7-dimethyl-8-prop-2-enylidenedodeca-1,3,6,9,11-pentaene (CID 126516765) is (3Z,6Z,8Z,9Z)-4-[(E)-3-fluoro-1-methylsulfanylprop-1-enyl]-6,7-dimethyl-8-prop-2-enylidenedodeca-1,3,6,9,11-pentaene.
What is the SMILES notation for (3Z,6Z,8Z,9Z)-4-[(E)-3-fluoro-1-methylsulfanylprop-1-enyl]-6,7-dimethyl-8-prop-2-enylidenedodeca-1,3,6,9,11-pentaene?
The canonical SMILES for (3Z,6Z,8Z,9Z)-4-[(E)-3-fluoro-1-methylsulfanylprop-1-enyl]-6,7-dimethyl-8-prop-2-enylidenedodeca-1,3,6,9,11-pentaene is C=C/C=C\C(=C\C=C)\C(C)=C(\C)CC(=C/C=C)/C(=C\CF)SC.
What is the InChIKey of (3Z,6Z,8Z,9Z)-4-[(E)-3-fluoro-1-methylsulfanylprop-1-enyl]-6,7-dimethyl-8-prop-2-enylidenedodeca-1,3,6,9,11-pentaene?
The InChIKey is AMROBQJWEKYNSR-UEMKSXDHSA-N. The full InChI is InChI=1S/C21H27FS/c1-7-10-13-19(11-8-2)18(5)17(4)16-20(12-9-3)21(23-6)14-15-22/h7-14H,1-3,15-16H2,4-6H3/b13-10-,18-17-,19-11-,20-12-,21-14+.
What are the key properties of (3Z,6Z,8Z,9Z)-4-[(E)-3-fluoro-1-methylsulfanylprop-1-enyl]-6,7-dimethyl-8-prop-2-enylidenedodeca-1,3,6,9,11-pentaene?
(3Z,6Z,8Z,9Z)-4-[(E)-3-fluoro-1-methylsulfanylprop-1-enyl]-6,7-dimethyl-8-prop-2-enylidenedodeca-1,3,6,9,11-pentaene has a molecular weight of 330.51 g/mol, XLogP of 6.90, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z,8Z,9Z)-4-[(E)-3-fluoro-1-methylsulfanylprop-1-enyl]-6,7-dimethyl-8-prop-2-enylidenedodeca-1,3,6,9,11-pentaene is sourced from PubChem (CID 126516765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).