butan-2-yl acetate;ethane;6-ethyl-3,3a,6,7-tetramethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene;N-(2-methylphenyl)ethanimine

C36H63NO2 — CID 143288017

IUPACbutan-2-yl acetate;ethane;6-ethyl-3,3a,6,7-tetramethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene;N-(2-methylphenyl)ethanimine
SMILESC/C=N/c1ccccc1C.CC.CCC(C)OC(C)=O.CCC1(C)C(C)CCC2C1CCC1(C)C(C)CCC21
InChIInChI=1S/C19H34.C9H11N.C6H12O2.C2H6/c1-6-18(4)13(2)7-9-15-16-10-8-14(3)19(16,5)12-11-17(15)18;1-3-10-9-7-5-4-6-8(9)2;1-4-5(2)8-6(3)7;1-2/h13-17H,6-12H2,1-5H3;3-7H,1-2H3;5H,4H2,1-3H3;1-2H3/b;10-3+;;
InChIKeyUOPKNRIPJDODIF-XKXOXIMISA-N
MW541.91 g/mol
LogP11.00
Rot. Bonds4

About butan-2-yl acetate;ethane;6-ethyl-3,3a,6,7-tetramethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene;N-(2-methylphenyl)ethanimine

butan-2-yl acetate;ethane;6-ethyl-3,3a,6,7-tetramethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene;N-(2-methylphenyl)ethanimine (PubChem CID 143288017) has the molecular formula C36H63NO2 and a molecular weight of 541.91 g/mol. Its IUPAC name is butan-2-yl acetate;ethane;6-ethyl-3,3a,6,7-tetramethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene;N-(2-methylphenyl)ethanimine.

Molecular Properties

Compound Namebutan-2-yl acetate;ethane;6-ethyl-3,3a,6,7-tetramethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene;N-(2-methylphenyl)ethanimine
PubChem CID143288017
Molecular FormulaC36H63NO2
Molecular Weight541.91 g/mol
Exact Mass541.49
IUPAC Namebutan-2-yl acetate;ethane;6-ethyl-3,3a,6,7-tetramethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene;N-(2-methylphenyl)ethanimine
SMILESC/C=N/c1ccccc1C.CC.CCC(C)OC(C)=O.CCC1(C)C(C)CCC2C1CCC1(C)C(C)CCC21
InChIInChI=1S/C19H34.C9H11N.C6H12O2.C2H6/c1-6-18(4)13(2)7-9-15-16-10-8-14(3)19(16,5)12-11-17(15)18;1-3-10-9-7-5-4-6-8(9)2;1-4-5(2)8-6(3)7;1-2/h13-17H,6-12H2,1-5H3;3-7H,1-2H3;5H,4H2,1-3H3;1-2H3/b;10-3+;;
InChIKeyUOPKNRIPJDODIF-XKXOXIMISA-N
XLogP11.00
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.91
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze butan-2-yl acetate;ethane;6-ethyl-3,3a,6,7-tetramethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene;N-(2-methylphenyl)ethanimine with MolForge

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Related Compounds

[17-(4,5-dihydro-3H-1-benzazepin-3-ylmethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylpyrrole-3-carboxylate
CID 123337931

Frequently Asked Questions

What is the IUPAC name of butan-2-yl acetate;ethane;6-ethyl-3,3a,6,7-tetramethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene;N-(2-methylphenyl)ethanimine?
The IUPAC name of butan-2-yl acetate;ethane;6-ethyl-3,3a,6,7-tetramethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene;N-(2-methylphenyl)ethanimine (CID 143288017) is butan-2-yl acetate;ethane;6-ethyl-3,3a,6,7-tetramethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene;N-(2-methylphenyl)ethanimine.
What is the SMILES notation for butan-2-yl acetate;ethane;6-ethyl-3,3a,6,7-tetramethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene;N-(2-methylphenyl)ethanimine?
The canonical SMILES for butan-2-yl acetate;ethane;6-ethyl-3,3a,6,7-tetramethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene;N-(2-methylphenyl)ethanimine is C/C=N/c1ccccc1C.CC.CCC(C)OC(C)=O.CCC1(C)C(C)CCC2C1CCC1(C)C(C)CCC21.
What is the InChIKey of butan-2-yl acetate;ethane;6-ethyl-3,3a,6,7-tetramethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene;N-(2-methylphenyl)ethanimine?
The InChIKey is UOPKNRIPJDODIF-XKXOXIMISA-N. The full InChI is InChI=1S/C19H34.C9H11N.C6H12O2.C2H6/c1-6-18(4)13(2)7-9-15-16-10-8-14(3)19(16,5)12-11-17(15)18;1-3-10-9-7-5-4-6-8(9)2;1-4-5(2)8-6(3)7;1-2/h13-17H,6-12H2,1-5H3;3-7H,1-2H3;5H,4H2,1-3H3;1-2H3/b;10-3+;;.
What are the key properties of butan-2-yl acetate;ethane;6-ethyl-3,3a,6,7-tetramethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene;N-(2-methylphenyl)ethanimine?
butan-2-yl acetate;ethane;6-ethyl-3,3a,6,7-tetramethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene;N-(2-methylphenyl)ethanimine has a molecular weight of 541.91 g/mol, XLogP of 11.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl acetate;ethane;6-ethyl-3,3a,6,7-tetramethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene;N-(2-methylphenyl)ethanimine is sourced from PubChem (CID 143288017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).