ethyl (2S,4aR)-6-ethyl-4a-methyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate

C19H32O2 — CID 130177852

IUPACethyl (2S,4aR)-6-ethyl-4a-methyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@@]2(C)C(=CCC(CC)C2C(C)C)C1
InChIInChI=1S/C19H32O2/c1-6-14-8-9-16-12-15(18(20)21-7-2)10-11-19(16,5)17(14)13(3)4/h9,13-15,17H,6-8,10-12H2,1-5H3/t14?,15-,17?,19-/m0/s1
InChIKeyMDTVPKSCWCETBG-ULGDZEHDSA-N
MW292.46 g/mol
LogP4.98
Rot. Bonds4

About ethyl (2S,4aR)-6-ethyl-4a-methyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate

ethyl (2S,4aR)-6-ethyl-4a-methyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate (PubChem CID 130177852) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is ethyl (2S,4aR)-6-ethyl-4a-methyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4aR)-6-ethyl-4a-methyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate
PubChem CID130177852
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Nameethyl (2S,4aR)-6-ethyl-4a-methyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@@]2(C)C(=CCC(CC)C2C(C)C)C1
InChIInChI=1S/C19H32O2/c1-6-14-8-9-16-12-15(18(20)21-7-2)10-11-19(16,5)17(14)13(3)4/h9,13-15,17H,6-8,10-12H2,1-5H3/t14?,15-,17?,19-/m0/s1
InChIKeyMDTVPKSCWCETBG-ULGDZEHDSA-N
XLogP4.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.46
LogP ≤ 54.98
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 ethyl (2S,4aR)-6-ethyl-4a-methyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate?
The IUPAC name of ethyl (2S,4aR)-6-ethyl-4a-methyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate (CID 130177852) is ethyl (2S,4aR)-6-ethyl-4a-methyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate.
What is the SMILES notation for ethyl (2S,4aR)-6-ethyl-4a-methyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate?
The canonical SMILES for ethyl (2S,4aR)-6-ethyl-4a-methyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate is CCOC(=O)[C@H]1CC[C@@]2(C)C(=CCC(CC)C2C(C)C)C1.
What is the InChIKey of ethyl (2S,4aR)-6-ethyl-4a-methyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate?
The InChIKey is MDTVPKSCWCETBG-ULGDZEHDSA-N. The full InChI is InChI=1S/C19H32O2/c1-6-14-8-9-16-12-15(18(20)21-7-2)10-11-19(16,5)17(14)13(3)4/h9,13-15,17H,6-8,10-12H2,1-5H3/t14?,15-,17?,19-/m0/s1.
What are the key properties of ethyl (2S,4aR)-6-ethyl-4a-methyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate?
ethyl (2S,4aR)-6-ethyl-4a-methyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate has a molecular weight of 292.46 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4aR)-6-ethyl-4a-methyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate is sourced from PubChem (CID 130177852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).