methyl 2-[(2S,8S,8aR)-8,8a-dimethyl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate

C16H22O2 — CID 162927715

IUPACmethyl 2-[(2S,8S,8aR)-8,8a-dimethyl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1C=CC2=CCC[C@H](C)[C@@]2(C)C1
InChIInChI=1S/C16H22O2/c1-11-6-5-7-14-9-8-13(10-16(11,14)3)12(2)15(17)18-4/h7-9,11,13H,2,5-6,10H2,1,3-4H3/t11-,13+,16+/m0/s1
InChIKeyJFJZCPCBEGYBHN-NORZTCDRSA-N
MW246.35 g/mol
LogP3.65
Rot. Bonds2

About methyl 2-[(2S,8S,8aR)-8,8a-dimethyl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate

methyl 2-[(2S,8S,8aR)-8,8a-dimethyl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate (PubChem CID 162927715) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is methyl 2-[(2S,8S,8aR)-8,8a-dimethyl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2S,8S,8aR)-8,8a-dimethyl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate
PubChem CID162927715
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Namemethyl 2-[(2S,8S,8aR)-8,8a-dimethyl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1C=CC2=CCC[C@H](C)[C@@]2(C)C1
InChIInChI=1S/C16H22O2/c1-11-6-5-7-14-9-8-13(10-16(11,14)3)12(2)15(17)18-4/h7-9,11,13H,2,5-6,10H2,1,3-4H3/t11-,13+,16+/m0/s1
InChIKeyJFJZCPCBEGYBHN-NORZTCDRSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 2-[(2S,8S,8aR)-8,8a-dimethyl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate with MolForge

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Related Compounds

methyl (2E)-2-[(8R,8aS)-8,8a-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-ylidene]propanoate
CID 6428393
methyl (2E)-2-[(8S,8aR)-8,8a-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-ylidene]propanoate
CID 20837748
(4R,4aS,6S)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6-tetrahydronaphthalen-2-one
CID 71586808
methyl 2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
CID 101479375
1-(8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)ethanone
CID 527185
methyl 2-[(2R,8aS)-8a-hydroxy-8,8-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate
CID 14355629
2,3a,4-trimethyl-1,2,3,4,5,6-hexahydroindene
CID 58321099
methyl 2-[(3R,5S,6S)-6,10-dimethyl-8-oxospiro[4.5]dec-9-en-3-yl]prop-2-enoate
CID 163193453
methyl 2-(6,10-dimethyl-8-oxospiro[4.5]dec-9-en-3-yl)prop-2-enoate
CID 163055633
8,8a-dimethyl-2-prop-1-en-2-yl-1,3,4,6,7,8-hexahydronaphthalen-2-ol
CID 162850366
2-methoxy-4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-one
CID 91379833
methyl 2-(4-oxoazetidin-2-yl)prop-2-enoate
CID 54242432

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,8S,8aR)-8,8a-dimethyl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(2S,8S,8aR)-8,8a-dimethyl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate (CID 162927715) is methyl 2-[(2S,8S,8aR)-8,8a-dimethyl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(2S,8S,8aR)-8,8a-dimethyl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(2S,8S,8aR)-8,8a-dimethyl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1C=CC2=CCC[C@H](C)[C@@]2(C)C1.
What is the InChIKey of methyl 2-[(2S,8S,8aR)-8,8a-dimethyl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate?
The InChIKey is JFJZCPCBEGYBHN-NORZTCDRSA-N. The full InChI is InChI=1S/C16H22O2/c1-11-6-5-7-14-9-8-13(10-16(11,14)3)12(2)15(17)18-4/h7-9,11,13H,2,5-6,10H2,1,3-4H3/t11-,13+,16+/m0/s1.
What are the key properties of methyl 2-[(2S,8S,8aR)-8,8a-dimethyl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate?
methyl 2-[(2S,8S,8aR)-8,8a-dimethyl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate has a molecular weight of 246.35 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,8S,8aR)-8,8a-dimethyl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate is sourced from PubChem (CID 162927715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).