(5E)-5-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enylidene]furan-2-one

C16H20O2 — CID 177451730

IUPAC(5E)-5-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enylidene]furan-2-one
SMILESCC1=C(/C=C/C=C2\C=CC(=O)O2)C(C)(C)CCC1
InChIInChI=1S/C16H20O2/c1-12-6-5-11-16(2,3)14(12)8-4-7-13-9-10-15(17)18-13/h4,7-10H,5-6,11H2,1-3H3/b8-4+,13-7+
InChIKeySDXDRXVDLUNUMG-UTAVVSQCSA-N
MW244.33 g/mol
LogP4.07
Rot. Bonds2

About (5E)-5-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enylidene]furan-2-one

(5E)-5-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enylidene]furan-2-one (PubChem CID 177451730) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is (5E)-5-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enylidene]furan-2-one.

Molecular Properties

Compound Name(5E)-5-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enylidene]furan-2-one
PubChem CID177451730
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name(5E)-5-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enylidene]furan-2-one
SMILESCC1=C(/C=C/C=C2\C=CC(=O)O2)C(C)(C)CCC1
InChIInChI=1S/C16H20O2/c1-12-6-5-11-16(2,3)14(12)8-4-7-13-9-10-15(17)18-13/h4,7-10H,5-6,11H2,1-3H3/b8-4+,13-7+
InChIKeySDXDRXVDLUNUMG-UTAVVSQCSA-N
XLogP4.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (5E)-5-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enylidene]furan-2-one with MolForge

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Related Compounds

all-trans-Retinoate
CID 6419707
Ethyl beta-apo-8'-carotenoate
CID 6391647
9-cis-Retinoate
CID 7364357
Methyl retinoate
CID 5378821
Neurosporaxanthin methyl ester
CID 5380055
1-Penten-3-ol, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, 3-acetate
CID 6450542
3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoate
CID 24771817
Carlactone
CID 66559276
all-trans-Carophyll yellow
CID 131751340
methyl (2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienoate
CID 88669812
Sollasin D
CID 10335934
Ethyl retinoate
CID 6505370

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enylidene]furan-2-one?
The IUPAC name of (5E)-5-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enylidene]furan-2-one (CID 177451730) is (5E)-5-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enylidene]furan-2-one.
What is the SMILES notation for (5E)-5-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enylidene]furan-2-one?
The canonical SMILES for (5E)-5-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enylidene]furan-2-one is CC1=C(/C=C/C=C2\C=CC(=O)O2)C(C)(C)CCC1.
What is the InChIKey of (5E)-5-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enylidene]furan-2-one?
The InChIKey is SDXDRXVDLUNUMG-UTAVVSQCSA-N. The full InChI is InChI=1S/C16H20O2/c1-12-6-5-11-16(2,3)14(12)8-4-7-13-9-10-15(17)18-13/h4,7-10H,5-6,11H2,1-3H3/b8-4+,13-7+.
What are the key properties of (5E)-5-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enylidene]furan-2-one?
(5E)-5-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enylidene]furan-2-one has a molecular weight of 244.33 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enylidene]furan-2-one is sourced from PubChem (CID 177451730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).