(2E,6E)-9-[(1S,2R)-1,2-dimethyl-4,6-dioxocyclohexyl]-3,7-dimethylnona-2,6-dienal

C19H28O3 — CID 11392548

IUPAC(2E,6E)-9-[(1S,2R)-1,2-dimethyl-4,6-dioxocyclohexyl]-3,7-dimethylnona-2,6-dienal
SMILESC/C(=C\C=O)CC/C=C(\C)CC[C@]1(C)C(=O)CC(=O)C[C@H]1C
InChIInChI=1S/C19H28O3/c1-14(6-5-7-15(2)9-11-20)8-10-19(4)16(3)12-17(21)13-18(19)22/h6,9,11,16H,5,7-8,10,12-13H2,1-4H3/b14-6+,15-9+/t16-,19+/m1/s1
InChIKeyJWTOUMJXZXQQJX-CEKVOJRHSA-N
MW304.43 g/mol
LogP4.21
Rot. Bonds7

About (2E,6E)-9-[(1S,2R)-1,2-dimethyl-4,6-dioxocyclohexyl]-3,7-dimethylnona-2,6-dienal

(2E,6E)-9-[(1S,2R)-1,2-dimethyl-4,6-dioxocyclohexyl]-3,7-dimethylnona-2,6-dienal (PubChem CID 11392548) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (2E,6E)-9-[(1S,2R)-1,2-dimethyl-4,6-dioxocyclohexyl]-3,7-dimethylnona-2,6-dienal.

Molecular Properties

Compound Name(2E,6E)-9-[(1S,2R)-1,2-dimethyl-4,6-dioxocyclohexyl]-3,7-dimethylnona-2,6-dienal
PubChem CID11392548
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(2E,6E)-9-[(1S,2R)-1,2-dimethyl-4,6-dioxocyclohexyl]-3,7-dimethylnona-2,6-dienal
SMILESC/C(=C\C=O)CC/C=C(\C)CC[C@]1(C)C(=O)CC(=O)C[C@H]1C
InChIInChI=1S/C19H28O3/c1-14(6-5-7-15(2)9-11-20)8-10-19(4)16(3)12-17(21)13-18(19)22/h6,9,11,16H,5,7-8,10,12-13H2,1-4H3/b14-6+,15-9+/t16-,19+/m1/s1
InChIKeyJWTOUMJXZXQQJX-CEKVOJRHSA-N
XLogP4.21
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E,6E)-9-[(1S,2R)-1,2-dimethyl-4,6-dioxocyclohexyl]-3,7-dimethylnona-2,6-dienal with MolForge

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Launch Full Analysis

Related Compounds

(E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enal
CID 10998575
3,7-dimethylocta-2,6-dienal
CID 8843
(1S,5R,6R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 15240825
(6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal
CID 165111449
3-[4,8-dimethyl-10-(1,2,6-trimethylcyclohex-2-en-1-yl)deca-3,7-dienyl]-2H-furan-5-one
CID 85146845
(5R,6R)-3-ethoxy-2-(1-hydroxyprop-2-enyl)-5,6-dimethyl-6-[(3E)-3-methylocta-3,7-dienyl]cyclohex-2-en-1-one
CID 11152197
CID 175955047
CID 175955047
3,7,11-trimethyl-10-oxododeca-2,6,11-trienal
CID 56612605
3,7,11-trimethyldodeca-2,6,10-trienal;3,7,11-trimethyldodeca-2,6,10-trienoic acid
CID 175832885
(2E)-3,7-dimethylocta-2,6-dienal;prop-2-enal
CID 87385613
12-(methoxymethoxy)-3,7,11-trimethyldodeca-2,6,10-trienal
CID 57206388
(2E)-3,7-dimethylocta-2,6-dienal;5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 87439428

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-9-[(1S,2R)-1,2-dimethyl-4,6-dioxocyclohexyl]-3,7-dimethylnona-2,6-dienal?
The IUPAC name of (2E,6E)-9-[(1S,2R)-1,2-dimethyl-4,6-dioxocyclohexyl]-3,7-dimethylnona-2,6-dienal (CID 11392548) is (2E,6E)-9-[(1S,2R)-1,2-dimethyl-4,6-dioxocyclohexyl]-3,7-dimethylnona-2,6-dienal.
What is the SMILES notation for (2E,6E)-9-[(1S,2R)-1,2-dimethyl-4,6-dioxocyclohexyl]-3,7-dimethylnona-2,6-dienal?
The canonical SMILES for (2E,6E)-9-[(1S,2R)-1,2-dimethyl-4,6-dioxocyclohexyl]-3,7-dimethylnona-2,6-dienal is C/C(=C\C=O)CC/C=C(\C)CC[C@]1(C)C(=O)CC(=O)C[C@H]1C.
What is the InChIKey of (2E,6E)-9-[(1S,2R)-1,2-dimethyl-4,6-dioxocyclohexyl]-3,7-dimethylnona-2,6-dienal?
The InChIKey is JWTOUMJXZXQQJX-CEKVOJRHSA-N. The full InChI is InChI=1S/C19H28O3/c1-14(6-5-7-15(2)9-11-20)8-10-19(4)16(3)12-17(21)13-18(19)22/h6,9,11,16H,5,7-8,10,12-13H2,1-4H3/b14-6+,15-9+/t16-,19+/m1/s1.
What are the key properties of (2E,6E)-9-[(1S,2R)-1,2-dimethyl-4,6-dioxocyclohexyl]-3,7-dimethylnona-2,6-dienal?
(2E,6E)-9-[(1S,2R)-1,2-dimethyl-4,6-dioxocyclohexyl]-3,7-dimethylnona-2,6-dienal has a molecular weight of 304.43 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-9-[(1S,2R)-1,2-dimethyl-4,6-dioxocyclohexyl]-3,7-dimethylnona-2,6-dienal is sourced from PubChem (CID 11392548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).