3-hydroxy-5,5-dimethyl-2-[C-(2-methylpropyl)-N-[2-(2-prop-2-ynoxyethoxy)ethyl]carbonimidoyl]cyclohex-2-en-1-one

C20H31NO4 — CID 138502657

IUPAC3-hydroxy-5,5-dimethyl-2-[C-(2-methylpropyl)-N-[2-(2-prop-2-ynoxyethoxy)ethyl]carbonimidoyl]cyclohex-2-en-1-one
SMILESC#CCOCCOCC/N=C(\CC(C)C)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C20H31NO4/c1-6-8-24-10-11-25-9-7-21-16(12-15(2)3)19-17(22)13-20(4,5)14-18(19)23/h1,15,22H,7-14H2,2-5H3/b21-16+
InChIKeyFPPJYONTYGRQJC-LTGZKZEYSA-N
MW349.47 g/mol
LogP3.34
Rot. Bonds10

About 3-hydroxy-5,5-dimethyl-2-[C-(2-methylpropyl)-N-[2-(2-prop-2-ynoxyethoxy)ethyl]carbonimidoyl]cyclohex-2-en-1-one

3-hydroxy-5,5-dimethyl-2-[C-(2-methylpropyl)-N-[2-(2-prop-2-ynoxyethoxy)ethyl]carbonimidoyl]cyclohex-2-en-1-one (PubChem CID 138502657) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-[C-(2-methylpropyl)-N-[2-(2-prop-2-ynoxyethoxy)ethyl]carbonimidoyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-[C-(2-methylpropyl)-N-[2-(2-prop-2-ynoxyethoxy)ethyl]carbonimidoyl]cyclohex-2-en-1-one
PubChem CID138502657
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name3-hydroxy-5,5-dimethyl-2-[C-(2-methylpropyl)-N-[2-(2-prop-2-ynoxyethoxy)ethyl]carbonimidoyl]cyclohex-2-en-1-one
SMILESC#CCOCCOCC/N=C(\CC(C)C)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C20H31NO4/c1-6-8-24-10-11-25-9-7-21-16(12-15(2)3)19-17(22)13-20(4,5)14-18(19)23/h1,15,22H,7-14H2,2-5H3/b21-16+
InChIKeyFPPJYONTYGRQJC-LTGZKZEYSA-N
XLogP3.34
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-2-[N-[3-[3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propylamino]propyl]-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 137310457
ethyl (2S)-2-amino-6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]hexanoate
CID 146283314
2-trimethylsilylethyl (2S)-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]-3-sulfanylpropanoate
CID 135924614
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]hexanoic acid
CID 135443653
2-[N-[(2S)-butan-2-yl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135718776
2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135455184
2-(N-ethyl-C-propylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 156754216
acetonitrile;2-amino-N,N-bis[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]acetamide;[2-[bis[2-[(2-chloroacetyl)amino]ethyl]amino]-2-oxoethyl]azanium;tert-butyl N-[2-[bis[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]amino]-2-oxoethyl]carbamate;chloromethane;3-hydroxy-2-[N-[5-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]pentyl]-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one;pentane-1,5-diamine
CID 159536432
5-[[4-(4,4-dimethyl-2,6-dioxocyclohexylidene)-6-methylheptyl]-[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 161287845
5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-prop-2-ynyliminopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 146026256
2-[C-(3-ethoxy-3-methylbutyl)-N-(4-methylhex-2-ynyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 166697449
(2S)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-4-methylpentanoic acid
CID 140925239

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,5-dimethyl-2-[C-(2-methylpropyl)-N-[2-(2-prop-2-ynoxyethoxy)ethyl]carbonimidoyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-[C-(2-methylpropyl)-N-[2-(2-prop-2-ynoxyethoxy)ethyl]carbonimidoyl]cyclohex-2-en-1-one (CID 138502657) is 3-hydroxy-5,5-dimethyl-2-[C-(2-methylpropyl)-N-[2-(2-prop-2-ynoxyethoxy)ethyl]carbonimidoyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-[C-(2-methylpropyl)-N-[2-(2-prop-2-ynoxyethoxy)ethyl]carbonimidoyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-[C-(2-methylpropyl)-N-[2-(2-prop-2-ynoxyethoxy)ethyl]carbonimidoyl]cyclohex-2-en-1-one is C#CCOCCOCC/N=C(\CC(C)C)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-[C-(2-methylpropyl)-N-[2-(2-prop-2-ynoxyethoxy)ethyl]carbonimidoyl]cyclohex-2-en-1-one?
The InChIKey is FPPJYONTYGRQJC-LTGZKZEYSA-N. The full InChI is InChI=1S/C20H31NO4/c1-6-8-24-10-11-25-9-7-21-16(12-15(2)3)19-17(22)13-20(4,5)14-18(19)23/h1,15,22H,7-14H2,2-5H3/b21-16+.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-[C-(2-methylpropyl)-N-[2-(2-prop-2-ynoxyethoxy)ethyl]carbonimidoyl]cyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-[C-(2-methylpropyl)-N-[2-(2-prop-2-ynoxyethoxy)ethyl]carbonimidoyl]cyclohex-2-en-1-one has a molecular weight of 349.47 g/mol, XLogP of 3.34, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,5-dimethyl-2-[C-(2-methylpropyl)-N-[2-(2-prop-2-ynoxyethoxy)ethyl]carbonimidoyl]cyclohex-2-en-1-one is sourced from PubChem (CID 138502657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).