[3-(dimethylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-butoxybenzoate

C23H35NO3 — CID 134092723

IUPAC[3-(dimethylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OC2CC3CCCCC3CC2N(C)C)cc1
InChIInChI=1S/C23H35NO3/c1-4-5-14-26-20-12-10-17(11-13-20)23(25)27-22-16-19-9-7-6-8-18(19)15-21(22)24(2)3/h10-13,18-19,21-22H,4-9,14-16H2,1-3H3
InChIKeyRTMHUGARSINRRB-UHFFFAOYSA-N
MW373.54 g/mol
LogP4.92
Rot. Bonds7

About [3-(dimethylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-butoxybenzoate

[3-(dimethylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-butoxybenzoate (PubChem CID 134092723) has the molecular formula C23H35NO3 and a molecular weight of 373.54 g/mol. Its IUPAC name is [3-(dimethylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-butoxybenzoate.

Molecular Properties

Compound Name[3-(dimethylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-butoxybenzoate
PubChem CID134092723
Molecular FormulaC23H35NO3
Molecular Weight373.54 g/mol
Exact Mass373.26
IUPAC Name[3-(dimethylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OC2CC3CCCCC3CC2N(C)C)cc1
InChIInChI=1S/C23H35NO3/c1-4-5-14-26-20-12-10-17(11-13-20)23(25)27-22-16-19-9-7-6-8-18(19)15-21(22)24(2)3/h10-13,18-19,21-22H,4-9,14-16H2,1-3H3
InChIKeyRTMHUGARSINRRB-UHFFFAOYSA-N
XLogP4.92
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-butoxybenzoate?
The IUPAC name of [3-(dimethylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-butoxybenzoate (CID 134092723) is [3-(dimethylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-butoxybenzoate.
What is the SMILES notation for [3-(dimethylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-butoxybenzoate?
The canonical SMILES for [3-(dimethylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)OC2CC3CCCCC3CC2N(C)C)cc1.
What is the InChIKey of [3-(dimethylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-butoxybenzoate?
The InChIKey is RTMHUGARSINRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO3/c1-4-5-14-26-20-12-10-17(11-13-20)23(25)27-22-16-19-9-7-6-8-18(19)15-21(22)24(2)3/h10-13,18-19,21-22H,4-9,14-16H2,1-3H3.
What are the key properties of [3-(dimethylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-butoxybenzoate?
[3-(dimethylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-butoxybenzoate has a molecular weight of 373.54 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-butoxybenzoate is sourced from PubChem (CID 134092723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).