(E,2E)-2-ethylidene-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enal

C20H32O — CID 15381898

IUPAC(E,2E)-2-ethylidene-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enal
SMILESC/C=C(/C=O)CC/C=C(\C)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C20H32O/c1-6-18(15-21)11-7-9-16(2)12-13-19-17(3)10-8-14-20(19,4)5/h6,9,15H,7-8,10-14H2,1-5H3/b16-9+,18-6+
InChIKeyNTGOIJBDHMKCKH-DXHGZJSOSA-N
MW288.47 g/mol
LogP6.16
Rot. Bonds7

About (E,2E)-2-ethylidene-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enal

(E,2E)-2-ethylidene-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enal (PubChem CID 15381898) has the molecular formula C20H32O and a molecular weight of 288.47 g/mol. Its IUPAC name is (E,2E)-2-ethylidene-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enal.

Molecular Properties

Compound Name(E,2E)-2-ethylidene-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enal
PubChem CID15381898
Molecular FormulaC20H32O
Molecular Weight288.47 g/mol
Exact Mass288.25
IUPAC Name(E,2E)-2-ethylidene-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enal
SMILESC/C=C(/C=O)CC/C=C(\C)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C20H32O/c1-6-18(15-21)11-7-9-16(2)12-13-19-17(3)10-8-14-20(19,4)5/h6,9,15H,7-8,10-14H2,1-5H3/b16-9+,18-6+
InChIKeyNTGOIJBDHMKCKH-DXHGZJSOSA-N
XLogP6.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.47
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal
CID 165111449
(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-en-1-ol
CID 5372328
(E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol
CID 11042317
(E)-9-methyl-11-(2,6,6-trimethylcyclohexen-1-yl)undec-8-en-2-one
CID 167089610
[(2S)-3-[(1R,3E,7E)-4-formyl-1-hydroxy-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-5-oxo-2H-furan-2-yl] acetate
CID 163058078
(5R)-1,3,3-trimethyl-5-nitroso-2-[(3E,7E,11E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,11,15-tetraenyl]cyclohexene
CID 89188416
(2S)-2-hydroxy-3-[(3E,7E,11E)-4,8,12-trimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-trienyl]-2H-furan-5-one
CID 163046071
(Z)-N,N,4-trimethyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enamide
CID 10588597
fluoro (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate
CID 145154298
[(Z)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] acetate
CID 15895494
4-hydroxy-3,7-bis(hydroxymethyl)-11-methyl-13-(2,6,6-trimethylcyclohexen-1-yl)trideca-2,6,10-trienoic acid
CID 70362885
2-hydroxy-3-[(1E,3E,7E)-4-(hydroxymethyl)-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,7-trienyl]-2H-furan-5-one
CID 24896704

Frequently Asked Questions

What is the IUPAC name of (E,2E)-2-ethylidene-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enal?
The IUPAC name of (E,2E)-2-ethylidene-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enal (CID 15381898) is (E,2E)-2-ethylidene-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enal.
What is the SMILES notation for (E,2E)-2-ethylidene-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enal?
The canonical SMILES for (E,2E)-2-ethylidene-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enal is C/C=C(/C=O)CC/C=C(\C)CCC1=C(C)CCCC1(C)C.
What is the InChIKey of (E,2E)-2-ethylidene-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enal?
The InChIKey is NTGOIJBDHMKCKH-DXHGZJSOSA-N. The full InChI is InChI=1S/C20H32O/c1-6-18(15-21)11-7-9-16(2)12-13-19-17(3)10-8-14-20(19,4)5/h6,9,15H,7-8,10-14H2,1-5H3/b16-9+,18-6+.
What are the key properties of (E,2E)-2-ethylidene-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enal?
(E,2E)-2-ethylidene-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enal has a molecular weight of 288.47 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-2-ethylidene-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enal is sourced from PubChem (CID 15381898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).