ethyl 3-[(4aS,8aR)-8a-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-ylidene]prop-2-enoate

C16H24O3 — CID 11380060

IUPACethyl 3-[(4aS,8aR)-8a-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-ylidene]prop-2-enoate
SMILESCCOC(=O)C=C=C1CCC[C@]2(C)CCCC[C@]12O
InChIInChI=1S/C16H24O3/c1-3-19-14(17)9-8-13-7-6-11-15(2)10-4-5-12-16(13,15)18/h9,18H,3-7,10-12H2,1-2H3/t8?,15-,16-/m0/s1
InChIKeyQQXVPNXRMLKUQW-CBKHORBNSA-N
MW264.36 g/mol
LogP3.13
Rot. Bonds2

About ethyl 3-[(4aS,8aR)-8a-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-ylidene]prop-2-enoate

ethyl 3-[(4aS,8aR)-8a-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-ylidene]prop-2-enoate (PubChem CID 11380060) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is ethyl 3-[(4aS,8aR)-8a-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-ylidene]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[(4aS,8aR)-8a-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-ylidene]prop-2-enoate
PubChem CID11380060
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Nameethyl 3-[(4aS,8aR)-8a-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-ylidene]prop-2-enoate
SMILESCCOC(=O)C=C=C1CCC[C@]2(C)CCCC[C@]12O
InChIInChI=1S/C16H24O3/c1-3-19-14(17)9-8-13-7-6-11-15(2)10-4-5-12-16(13,15)18/h9,18H,3-7,10-12H2,1-2H3/t8?,15-,16-/m0/s1
InChIKeyQQXVPNXRMLKUQW-CBKHORBNSA-N
XLogP3.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-[(4aS,8aR)-8a-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-ylidene]prop-2-enoate with MolForge

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Related Compounds

ethyl 3-[(3aS,7aR)-7a-hydroxy-3a-methyl-2,3,4,5,6,7-hexahydroinden-1-ylidene]prop-2-enoate
CID 101416064
ethyl 3-[(1S,2S,6S,7R)-2-hydroxy-3-tricyclo[5.3.0.02,6]decanylidene]prop-2-enoate
CID 102588966
ethyl (E)-3-[(1R,2R)-2-hydroxy-1-methyl-2-prop-2-ynylcycloheptyl]prop-2-enoate
CID 10378143
ethyl (3aR,7aR)-7a-hydroxy-7-oxo-1,2,3,4,5,6-hexahydroindene-3a-carboxylate
CID 10900315
ethyl 2-(1-methylcyclopentyl)-2-oxoacetate
CID 170947552
ethyl 2-cyclobutylideneacetate
CID 15724666
ethyl (2E)-2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)cyclopentylidene]acetate
CID 177463101
ethyl (2E)-2-[(2E)-2-(2-ethoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10944902
ethyl (E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoate
CID 140559738
ethyl (2E)-2-[(4aS,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-ylidene]acetate
CID 57379455
ethyl (2E)-2-(4,4-dimethylcyclohex-2-en-1-ylidene)acetate
CID 23000922
ethyl 3-[(6S)-2,2,6-trimethylcyclohexyl]prop-2-enoate
CID 54446922

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4aS,8aR)-8a-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-ylidene]prop-2-enoate?
The IUPAC name of ethyl 3-[(4aS,8aR)-8a-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-ylidene]prop-2-enoate (CID 11380060) is ethyl 3-[(4aS,8aR)-8a-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-ylidene]prop-2-enoate.
What is the SMILES notation for ethyl 3-[(4aS,8aR)-8a-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-ylidene]prop-2-enoate?
The canonical SMILES for ethyl 3-[(4aS,8aR)-8a-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-ylidene]prop-2-enoate is CCOC(=O)C=C=C1CCC[C@]2(C)CCCC[C@]12O.
What is the InChIKey of ethyl 3-[(4aS,8aR)-8a-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-ylidene]prop-2-enoate?
The InChIKey is QQXVPNXRMLKUQW-CBKHORBNSA-N. The full InChI is InChI=1S/C16H24O3/c1-3-19-14(17)9-8-13-7-6-11-15(2)10-4-5-12-16(13,15)18/h9,18H,3-7,10-12H2,1-2H3/t8?,15-,16-/m0/s1.
What are the key properties of ethyl 3-[(4aS,8aR)-8a-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-ylidene]prop-2-enoate?
ethyl 3-[(4aS,8aR)-8a-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-ylidene]prop-2-enoate has a molecular weight of 264.36 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4aS,8aR)-8a-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-ylidene]prop-2-enoate is sourced from PubChem (CID 11380060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).