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

C19H28O3 — CID 122194614

IUPACethyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=O
InChIInChI=1S/C19H28O3/c1-5-22-17(21)10-8-14-7-9-16-18(2,3)11-6-12-19(16,4)15(14)13-20/h7-8,10,13,15-16H,5-6,9,11-12H2,1-4H3/b10-8+/t15-,16-,19+/m0/s1
InChIKeyUNNYZVNPXLMGJJ-QADFFOFYSA-N
MW304.43 g/mol
LogP4.08
Rot. Bonds4

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

ethyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate (PubChem CID 122194614) has the molecular formula C19H28O3 and a molecular weight of 304.43 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]prop-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]prop-2-enoate
PubChem CID122194614
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Nameethyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=O
InChIInChI=1S/C19H28O3/c1-5-22-17(21)10-8-14-7-9-16-18(2,3)11-6-12-19(16,4)15(14)13-20/h7-8,10,13,15-16H,5-6,9,11-12H2,1-4H3/b10-8+/t15-,16-,19+/m0/s1
InChIKeyUNNYZVNPXLMGJJ-QADFFOFYSA-N
XLogP4.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.08
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]prop-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]prop-2-enoate (CID 122194614) is ethyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]prop-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]prop-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]prop-2-enoate is CCOC(=O)/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]prop-2-enoate?
The InChIKey is UNNYZVNPXLMGJJ-QADFFOFYSA-N. The full InChI is InChI=1S/C19H28O3/c1-5-22-17(21)10-8-14-7-9-16-18(2,3)11-6-12-19(16,4)15(14)13-20/h7-8,10,13,15-16H,5-6,9,11-12H2,1-4H3/b10-8+/t15-,16-,19+/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]prop-2-enoate?
ethyl (E)-3-[(1R,4aS,8aS)-1-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate has a molecular weight of 304.43 g/mol, XLogP of 4.08, 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]prop-2-enoate is sourced from PubChem (CID 122194614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).