methyl 3-[(1S,2S)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoate

C21H30O2 — CID 25243666

IUPACmethyl 3-[(1S,2S)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoate
SMILESC=C(C)[C@@H]1CCc2cc(C(C)C)ccc2[C@@]1(C)CCC(=O)OC
InChIInChI=1S/C21H30O2/c1-14(2)16-7-10-19-17(13-16)8-9-18(15(3)4)21(19,5)12-11-20(22)23-6/h7,10,13-14,18H,3,8-9,11-12H2,1-2,4-6H3/t18-,21-/m0/s1
InChIKeyUWAOFNCBECRACO-RXVVDRJESA-N
MW314.47 g/mol
LogP5.16
Rot. Bonds5

About methyl 3-[(1S,2S)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoate

methyl 3-[(1S,2S)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoate (PubChem CID 25243666) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is methyl 3-[(1S,2S)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1S,2S)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoate
PubChem CID25243666
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Namemethyl 3-[(1S,2S)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoate
SMILESC=C(C)[C@@H]1CCc2cc(C(C)C)ccc2[C@@]1(C)CCC(=O)OC
InChIInChI=1S/C21H30O2/c1-14(2)16-7-10-19-17(13-16)8-9-18(15(3)4)21(19,5)12-11-20(22)23-6/h7,10,13-14,18H,3,8-9,11-12H2,1-2,4-6H3/t18-,21-/m0/s1
InChIKeyUWAOFNCBECRACO-RXVVDRJESA-N
XLogP5.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 3-[(1S,2S)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,2S)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoate?
The IUPAC name of methyl 3-[(1S,2S)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoate (CID 25243666) is methyl 3-[(1S,2S)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoate.
What is the SMILES notation for methyl 3-[(1S,2S)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoate?
The canonical SMILES for methyl 3-[(1S,2S)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoate is C=C(C)[C@@H]1CCc2cc(C(C)C)ccc2[C@@]1(C)CCC(=O)OC.
What is the InChIKey of methyl 3-[(1S,2S)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoate?
The InChIKey is UWAOFNCBECRACO-RXVVDRJESA-N. The full InChI is InChI=1S/C21H30O2/c1-14(2)16-7-10-19-17(13-16)8-9-18(15(3)4)21(19,5)12-11-20(22)23-6/h7,10,13-14,18H,3,8-9,11-12H2,1-2,4-6H3/t18-,21-/m0/s1.
What are the key properties of methyl 3-[(1S,2S)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoate?
methyl 3-[(1S,2S)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoate has a molecular weight of 314.47 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,2S)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoate is sourced from PubChem (CID 25243666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).