ethyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]-2-methylprop-2-enoate

C20H30O3 — CID 122194615

IUPACethyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/C1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=O
InChIInChI=1S/C20H30O3/c1-6-23-18(22)14(2)12-15-8-9-17-19(3,4)10-7-11-20(17,5)16(15)13-21/h8,12-13,16-17H,6-7,9-11H2,1-5H3/b14-12+/t16-,17-,20+/m0/s1
InChIKeySRYUENSPMDGGLE-HWXWCHGHSA-N
MW318.46 g/mol
LogP4.47
Rot. Bonds4

About ethyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]-2-methylprop-2-enoate

ethyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]-2-methylprop-2-enoate (PubChem CID 122194615) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is ethyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]-2-methylprop-2-enoate
PubChem CID122194615
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Nameethyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/C1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=O
InChIInChI=1S/C20H30O3/c1-6-23-18(22)14(2)12-15-8-9-17-19(3,4)10-7-11-20(17,5)16(15)13-21/h8,12-13,16-17H,6-7,9-11H2,1-5H3/b14-12+/t16-,17-,20+/m0/s1
InChIKeySRYUENSPMDGGLE-HWXWCHGHSA-N
XLogP4.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.47
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]-2-methylprop-2-enoate (CID 122194615) is ethyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/C1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=O.
What is the InChIKey of ethyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]-2-methylprop-2-enoate?
The InChIKey is SRYUENSPMDGGLE-HWXWCHGHSA-N. The full InChI is InChI=1S/C20H30O3/c1-6-23-18(22)14(2)12-15-8-9-17-19(3,4)10-7-11-20(17,5)16(15)13-21/h8,12-13,16-17H,6-7,9-11H2,1-5H3/b14-12+/t16-,17-,20+/m0/s1.
What are the key properties of ethyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]-2-methylprop-2-enoate?
ethyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]-2-methylprop-2-enoate has a molecular weight of 318.46 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]-2-methylprop-2-enoate is sourced from PubChem (CID 122194615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).