methyl 3-[(1S,2S)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalen-1-yl]propanoate

C21H32O2 — CID 25227579

IUPACmethyl 3-[(1S,2S)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalen-1-yl]propanoate
SMILESC=C(C)[C@@H]1CCC2=C(CCC(C(C)C)=C2)[C@@]1(C)CCC(=O)OC
InChIInChI=1S/C21H32O2/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/h13-14,18H,3,7-12H2,1-2,4-6H3/t18-,21-/m0/s1
InChIKeyWTLNMWWJIYHSCH-RXVVDRJESA-N
MW316.49 g/mol
LogP5.60
Rot. Bonds5

About methyl 3-[(1S,2S)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalen-1-yl]propanoate

methyl 3-[(1S,2S)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalen-1-yl]propanoate (PubChem CID 25227579) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is methyl 3-[(1S,2S)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalen-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1S,2S)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalen-1-yl]propanoate
PubChem CID25227579
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Namemethyl 3-[(1S,2S)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalen-1-yl]propanoate
SMILESC=C(C)[C@@H]1CCC2=C(CCC(C(C)C)=C2)[C@@]1(C)CCC(=O)OC
InChIInChI=1S/C21H32O2/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/h13-14,18H,3,7-12H2,1-2,4-6H3/t18-,21-/m0/s1
InChIKeyWTLNMWWJIYHSCH-RXVVDRJESA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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-3,4,7,8-tetrahydro-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-3,4,7,8-tetrahydro-2H-naphthalen-1-yl]propanoate (CID 25227579) is methyl 3-[(1S,2S)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,4,7,8-tetrahydro-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-3,4,7,8-tetrahydro-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-3,4,7,8-tetrahydro-2H-naphthalen-1-yl]propanoate is C=C(C)[C@@H]1CCC2=C(CCC(C(C)C)=C2)[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-3,4,7,8-tetrahydro-2H-naphthalen-1-yl]propanoate?
The InChIKey is WTLNMWWJIYHSCH-RXVVDRJESA-N. The full InChI is InChI=1S/C21H32O2/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/h13-14,18H,3,7-12H2,1-2,4-6H3/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-3,4,7,8-tetrahydro-2H-naphthalen-1-yl]propanoate?
methyl 3-[(1S,2S)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalen-1-yl]propanoate has a molecular weight of 316.49 g/mol, XLogP of 5.60, 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-3,4,7,8-tetrahydro-2H-naphthalen-1-yl]propanoate is sourced from PubChem (CID 25227579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).