methyl 2-[(2S,4aS)-4a,8-dimethyl-4-oxo-1,2,3,5,6,7-hexahydronaphthalen-2-yl]prop-2-enoate

C16H22O3 — CID 11108139

IUPACmethyl 2-[(2S,4aS)-4a,8-dimethyl-4-oxo-1,2,3,5,6,7-hexahydronaphthalen-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC(=O)[C@@]2(C)CCCC(C)=C2C1
InChIInChI=1S/C16H22O3/c1-10-6-5-7-16(3)13(10)8-12(9-14(16)17)11(2)15(18)19-4/h12H,2,5-9H2,1,3-4H3/t12-,16-/m0/s1
InChIKeyFJPKDVUOQTXRPF-LRDDRELGSA-N
MW262.35 g/mol
LogP3.20
Rot. Bonds2

About methyl 2-[(2S,4aS)-4a,8-dimethyl-4-oxo-1,2,3,5,6,7-hexahydronaphthalen-2-yl]prop-2-enoate

methyl 2-[(2S,4aS)-4a,8-dimethyl-4-oxo-1,2,3,5,6,7-hexahydronaphthalen-2-yl]prop-2-enoate (PubChem CID 11108139) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl 2-[(2S,4aS)-4a,8-dimethyl-4-oxo-1,2,3,5,6,7-hexahydronaphthalen-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2S,4aS)-4a,8-dimethyl-4-oxo-1,2,3,5,6,7-hexahydronaphthalen-2-yl]prop-2-enoate
PubChem CID11108139
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namemethyl 2-[(2S,4aS)-4a,8-dimethyl-4-oxo-1,2,3,5,6,7-hexahydronaphthalen-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC(=O)[C@@]2(C)CCCC(C)=C2C1
InChIInChI=1S/C16H22O3/c1-10-6-5-7-16(3)13(10)8-12(9-14(16)17)11(2)15(18)19-4/h12H,2,5-9H2,1,3-4H3/t12-,16-/m0/s1
InChIKeyFJPKDVUOQTXRPF-LRDDRELGSA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[(2S,4aS)-4a,8-dimethyl-4-oxo-1,2,3,5,6,7-hexahydronaphthalen-2-yl]prop-2-enoate with MolForge

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Related Compounds

Methyl isocostate
CID 14756392
methyl 2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enoate
CID 14864224
Tessaric acid methyl ester
CID 44397517
2-[(2S,4aS)-4a,8-dimethyl-4-oxo-1,2,3,5,6,7-hexahydronaphthalen-2-yl]prop-2-enoic acid
CID 13855808
methyl 2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoate
CID 13819153
methyl 2-[(2R,4aS,7S)-7-acetyloxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
CID 14191255
methyl 2-[(2R,4aS,8aR)-4a-methyl-8-methylidene-7-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate
CID 14355498
methyl 2-[(2S,4aS)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
CID 101074441
2-[(2R,4aS,7S)-7-methoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 102125247
2-[(2R,4aS,7R)-7-methoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 102125248
methyl 2-(8-formyl-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)prop-2-enoate
CID 162816855
methyl 2-[(2R,4aR)-8-(methoxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
CID 162874606

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4aS)-4a,8-dimethyl-4-oxo-1,2,3,5,6,7-hexahydronaphthalen-2-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(2S,4aS)-4a,8-dimethyl-4-oxo-1,2,3,5,6,7-hexahydronaphthalen-2-yl]prop-2-enoate (CID 11108139) is methyl 2-[(2S,4aS)-4a,8-dimethyl-4-oxo-1,2,3,5,6,7-hexahydronaphthalen-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(2S,4aS)-4a,8-dimethyl-4-oxo-1,2,3,5,6,7-hexahydronaphthalen-2-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(2S,4aS)-4a,8-dimethyl-4-oxo-1,2,3,5,6,7-hexahydronaphthalen-2-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1CC(=O)[C@@]2(C)CCCC(C)=C2C1.
What is the InChIKey of methyl 2-[(2S,4aS)-4a,8-dimethyl-4-oxo-1,2,3,5,6,7-hexahydronaphthalen-2-yl]prop-2-enoate?
The InChIKey is FJPKDVUOQTXRPF-LRDDRELGSA-N. The full InChI is InChI=1S/C16H22O3/c1-10-6-5-7-16(3)13(10)8-12(9-14(16)17)11(2)15(18)19-4/h12H,2,5-9H2,1,3-4H3/t12-,16-/m0/s1.
What are the key properties of methyl 2-[(2S,4aS)-4a,8-dimethyl-4-oxo-1,2,3,5,6,7-hexahydronaphthalen-2-yl]prop-2-enoate?
methyl 2-[(2S,4aS)-4a,8-dimethyl-4-oxo-1,2,3,5,6,7-hexahydronaphthalen-2-yl]prop-2-enoate has a molecular weight of 262.35 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4aS)-4a,8-dimethyl-4-oxo-1,2,3,5,6,7-hexahydronaphthalen-2-yl]prop-2-enoate is sourced from PubChem (CID 11108139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).