(5E,7E)-7-methylsulfanyl-5-[(Z)-prop-1-enyl]deca-5,7,9-trien-3-one

C14H20OS — CID 89076094

IUPAC(5E,7E)-7-methylsulfanyl-5-[(Z)-prop-1-enyl]deca-5,7,9-trien-3-one
SMILESC=C/C=C(\C=C(\C=C/C)CC(=O)CC)SC
InChIInChI=1S/C14H20OS/c1-5-8-12(10-13(15)7-3)11-14(16-4)9-6-2/h5-6,8-9,11H,2,7,10H2,1,3-4H3/b8-5-,12-11-,14-9+
InChIKeyFGUDNRCBHPJRLB-JHMUAXLMSA-N
MW236.38 g/mol
LogP4.29
Rot. Bonds7

About (5E,7E)-7-methylsulfanyl-5-[(Z)-prop-1-enyl]deca-5,7,9-trien-3-one

(5E,7E)-7-methylsulfanyl-5-[(Z)-prop-1-enyl]deca-5,7,9-trien-3-one (PubChem CID 89076094) has the molecular formula C14H20OS and a molecular weight of 236.38 g/mol. Its IUPAC name is (5E,7E)-7-methylsulfanyl-5-[(Z)-prop-1-enyl]deca-5,7,9-trien-3-one.

Molecular Properties

Compound Name(5E,7E)-7-methylsulfanyl-5-[(Z)-prop-1-enyl]deca-5,7,9-trien-3-one
PubChem CID89076094
Molecular FormulaC14H20OS
Molecular Weight236.38 g/mol
Exact Mass236.12
IUPAC Name(5E,7E)-7-methylsulfanyl-5-[(Z)-prop-1-enyl]deca-5,7,9-trien-3-one
SMILESC=C/C=C(\C=C(\C=C/C)CC(=O)CC)SC
InChIInChI=1S/C14H20OS/c1-5-8-12(10-13(15)7-3)11-14(16-4)9-6-2/h5-6,8-9,11H,2,7,10H2,1,3-4H3/b8-5-,12-11-,14-9+
InChIKeyFGUDNRCBHPJRLB-JHMUAXLMSA-N
XLogP4.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5E,7E)-7-methylsulfanyl-5-[(Z)-prop-1-enyl]deca-5,7,9-trien-3-one with MolForge

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Related Compounds

oct-6-ene-3,5-dione
CID 54438744
(6Z)-1-amino-6-[(Z)-prop-1-enyl]nona-6,8-dien-3-one
CID 163240839
ethane;(3E,5Z)-4-(methylsulfanylmethyl)hepta-1,3,5-triene
CID 142823912
ethane;(3Z)-4-[(Z)-prop-1-enyl]octa-1,3-diene
CID 142022123
(4Z)-N,2-dioxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienamide;ethane
CID 143265988
(3Z,6Z,7Z)-6-ethylidene-4-[(Z)-prop-1-enyl]deca-1,3,7-triene
CID 144556498
butan-2-one;ethane;N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]formamide
CID 142225178
ethane;2-[ethyl-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]acetic acid
CID 143432503
but-2-enoic acid;pentan-3-one
CID 173308572
(2Z,4E)-4-methylsulfanylhepta-2,4-diene
CID 89346881
propane;(5Z)-4-[(E)-prop-1-enyl]hepta-1,3,5-triene
CID 143651334
7-ethyl-4-methyl-5-prop-2-enylidenedeca-1,6,8-triene
CID 123252708

Frequently Asked Questions

What is the IUPAC name of (5E,7E)-7-methylsulfanyl-5-[(Z)-prop-1-enyl]deca-5,7,9-trien-3-one?
The IUPAC name of (5E,7E)-7-methylsulfanyl-5-[(Z)-prop-1-enyl]deca-5,7,9-trien-3-one (CID 89076094) is (5E,7E)-7-methylsulfanyl-5-[(Z)-prop-1-enyl]deca-5,7,9-trien-3-one.
What is the SMILES notation for (5E,7E)-7-methylsulfanyl-5-[(Z)-prop-1-enyl]deca-5,7,9-trien-3-one?
The canonical SMILES for (5E,7E)-7-methylsulfanyl-5-[(Z)-prop-1-enyl]deca-5,7,9-trien-3-one is C=C/C=C(\C=C(\C=C/C)CC(=O)CC)SC.
What is the InChIKey of (5E,7E)-7-methylsulfanyl-5-[(Z)-prop-1-enyl]deca-5,7,9-trien-3-one?
The InChIKey is FGUDNRCBHPJRLB-JHMUAXLMSA-N. The full InChI is InChI=1S/C14H20OS/c1-5-8-12(10-13(15)7-3)11-14(16-4)9-6-2/h5-6,8-9,11H,2,7,10H2,1,3-4H3/b8-5-,12-11-,14-9+.
What are the key properties of (5E,7E)-7-methylsulfanyl-5-[(Z)-prop-1-enyl]deca-5,7,9-trien-3-one?
(5E,7E)-7-methylsulfanyl-5-[(Z)-prop-1-enyl]deca-5,7,9-trien-3-one has a molecular weight of 236.38 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7E)-7-methylsulfanyl-5-[(Z)-prop-1-enyl]deca-5,7,9-trien-3-one is sourced from PubChem (CID 89076094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).