methyl (2E,4E)-5-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]penta-2,4-dienoate

C20H28O3 — CID 122194618

IUPACmethyl (2E,4E)-5-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]penta-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/C1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=O
InChIInChI=1S/C20H28O3/c1-19(2)12-7-13-20(3)16(14-21)15(10-11-17(19)20)8-5-6-9-18(22)23-4/h5-6,8-10,14,16-17H,7,11-13H2,1-4H3/b8-5+,9-6+/t16-,17-,20+/m0/s1
InChIKeyKIUSDWAFBLEKJH-NQASQMSKSA-N
MW316.44 g/mol
LogP4.25
Rot. Bonds4

About methyl (2E,4E)-5-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]penta-2,4-dienoate

methyl (2E,4E)-5-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]penta-2,4-dienoate (PubChem CID 122194618) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is methyl (2E,4E)-5-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-5-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]penta-2,4-dienoate
PubChem CID122194618
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Namemethyl (2E,4E)-5-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]penta-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/C1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=O
InChIInChI=1S/C20H28O3/c1-19(2)12-7-13-20(3)16(14-21)15(10-11-17(19)20)8-5-6-9-18(22)23-4/h5-6,8-10,14,16-17H,7,11-13H2,1-4H3/b8-5+,9-6+/t16-,17-,20+/m0/s1
InChIKeyKIUSDWAFBLEKJH-NQASQMSKSA-N
XLogP4.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2E,4E)-5-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]penta-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-5-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]penta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-5-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]penta-2,4-dienoate (CID 122194618) is methyl (2E,4E)-5-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]penta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-5-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]penta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-5-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]penta-2,4-dienoate is COC(=O)/C=C/C=C/C1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=O.
What is the InChIKey of methyl (2E,4E)-5-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]penta-2,4-dienoate?
The InChIKey is KIUSDWAFBLEKJH-NQASQMSKSA-N. The full InChI is InChI=1S/C20H28O3/c1-19(2)12-7-13-20(3)16(14-21)15(10-11-17(19)20)8-5-6-9-18(22)23-4/h5-6,8-10,14,16-17H,7,11-13H2,1-4H3/b8-5+,9-6+/t16-,17-,20+/m0/s1.
What are the key properties of methyl (2E,4E)-5-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]penta-2,4-dienoate?
methyl (2E,4E)-5-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]penta-2,4-dienoate has a molecular weight of 316.44 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-5-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]penta-2,4-dienoate is sourced from PubChem (CID 122194618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).