but-1-ene;(3S)-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxyamino]pentan-2-one;3-ethenylidene-6-[2-(3-ethyl-2,2-dimethylcyclopropyl)propoxy]-5-methylhexan-2-one

C34H63NO4 — CID 142109974

IUPACbut-1-ene;(3S)-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxyamino]pentan-2-one;3-ethenylidene-6-[2-(3-ethyl-2,2-dimethylcyclopropyl)propoxy]-5-methylhexan-2-one
SMILESC=C=C(CC(C)COCC(C)C1C(CC)C1(C)C)C(C)=O.C=CCC.CC(=O)[C@@H](NOC(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H32O2.C11H23NO2.C4H8/c1-8-16(15(5)20)10-13(3)11-21-12-14(4)18-17(9-2)19(18,6)7;1-8(13)9(10(2,3)4)12-14-11(5,6)7;1-3-4-2/h13-14,17-18H,1,9-12H2,2-7H3;9,12H,1-7H3;3H,1,4H2,2H3/t;9-;/m.1./s1
InChIKeyFFSSTTYTOPVWSN-IQPANZSWSA-N
MW549.88 g/mol
LogP8.54
Rot. Bonds13

About but-1-ene;(3S)-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxyamino]pentan-2-one;3-ethenylidene-6-[2-(3-ethyl-2,2-dimethylcyclopropyl)propoxy]-5-methylhexan-2-one

but-1-ene;(3S)-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxyamino]pentan-2-one;3-ethenylidene-6-[2-(3-ethyl-2,2-dimethylcyclopropyl)propoxy]-5-methylhexan-2-one (PubChem CID 142109974) has the molecular formula C34H63NO4 and a molecular weight of 549.88 g/mol. Its IUPAC name is but-1-ene;(3S)-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxyamino]pentan-2-one;3-ethenylidene-6-[2-(3-ethyl-2,2-dimethylcyclopropyl)propoxy]-5-methylhexan-2-one.

Molecular Properties

Compound Namebut-1-ene;(3S)-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxyamino]pentan-2-one;3-ethenylidene-6-[2-(3-ethyl-2,2-dimethylcyclopropyl)propoxy]-5-methylhexan-2-one
PubChem CID142109974
Molecular FormulaC34H63NO4
Molecular Weight549.88 g/mol
Exact Mass549.48
IUPAC Namebut-1-ene;(3S)-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxyamino]pentan-2-one;3-ethenylidene-6-[2-(3-ethyl-2,2-dimethylcyclopropyl)propoxy]-5-methylhexan-2-one
SMILESC=C=C(CC(C)COCC(C)C1C(CC)C1(C)C)C(C)=O.C=CCC.CC(=O)[C@@H](NOC(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H32O2.C11H23NO2.C4H8/c1-8-16(15(5)20)10-13(3)11-21-12-14(4)18-17(9-2)19(18,6)7;1-8(13)9(10(2,3)4)12-14-11(5,6)7;1-3-4-2/h13-14,17-18H,1,9-12H2,2-7H3;9,12H,1-7H3;3H,1,4H2,2H3/t;9-;/m.1./s1
InChIKeyFFSSTTYTOPVWSN-IQPANZSWSA-N
XLogP8.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.88
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-1-ene;(3S)-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxyamino]pentan-2-one;3-ethenylidene-6-[2-(3-ethyl-2,2-dimethylcyclopropyl)propoxy]-5-methylhexan-2-one?
The IUPAC name of but-1-ene;(3S)-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxyamino]pentan-2-one;3-ethenylidene-6-[2-(3-ethyl-2,2-dimethylcyclopropyl)propoxy]-5-methylhexan-2-one (CID 142109974) is but-1-ene;(3S)-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxyamino]pentan-2-one;3-ethenylidene-6-[2-(3-ethyl-2,2-dimethylcyclopropyl)propoxy]-5-methylhexan-2-one.
What is the SMILES notation for but-1-ene;(3S)-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxyamino]pentan-2-one;3-ethenylidene-6-[2-(3-ethyl-2,2-dimethylcyclopropyl)propoxy]-5-methylhexan-2-one?
The canonical SMILES for but-1-ene;(3S)-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxyamino]pentan-2-one;3-ethenylidene-6-[2-(3-ethyl-2,2-dimethylcyclopropyl)propoxy]-5-methylhexan-2-one is C=C=C(CC(C)COCC(C)C1C(CC)C1(C)C)C(C)=O.C=CCC.CC(=O)[C@@H](NOC(C)(C)C)C(C)(C)C.
What is the InChIKey of but-1-ene;(3S)-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxyamino]pentan-2-one;3-ethenylidene-6-[2-(3-ethyl-2,2-dimethylcyclopropyl)propoxy]-5-methylhexan-2-one?
The InChIKey is FFSSTTYTOPVWSN-IQPANZSWSA-N. The full InChI is InChI=1S/C19H32O2.C11H23NO2.C4H8/c1-8-16(15(5)20)10-13(3)11-21-12-14(4)18-17(9-2)19(18,6)7;1-8(13)9(10(2,3)4)12-14-11(5,6)7;1-3-4-2/h13-14,17-18H,1,9-12H2,2-7H3;9,12H,1-7H3;3H,1,4H2,2H3/t;9-;/m.1./s1.
What are the key properties of but-1-ene;(3S)-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxyamino]pentan-2-one;3-ethenylidene-6-[2-(3-ethyl-2,2-dimethylcyclopropyl)propoxy]-5-methylhexan-2-one?
but-1-ene;(3S)-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxyamino]pentan-2-one;3-ethenylidene-6-[2-(3-ethyl-2,2-dimethylcyclopropyl)propoxy]-5-methylhexan-2-one has a molecular weight of 549.88 g/mol, XLogP of 8.54, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;(3S)-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxyamino]pentan-2-one;3-ethenylidene-6-[2-(3-ethyl-2,2-dimethylcyclopropyl)propoxy]-5-methylhexan-2-one is sourced from PubChem (CID 142109974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).