methyl 2-hydroxy-2-[(1S,4S)-1,5,5-trimethyl-6-oxo-4-prop-1-en-2-ylcyclohex-2-en-1-yl]butanoate

C17H26O4 — CID 155929435

IUPACmethyl 2-hydroxy-2-[(1S,4S)-1,5,5-trimethyl-6-oxo-4-prop-1-en-2-ylcyclohex-2-en-1-yl]butanoate
SMILESC=C(C)[C@@H]1C=C[C@@](C)(C(O)(CC)C(=O)OC)C(=O)C1(C)C
InChIInChI=1S/C17H26O4/c1-8-17(20,14(19)21-7)16(6)10-9-12(11(2)3)15(4,5)13(16)18/h9-10,12,20H,2,8H2,1,3-7H3/t12-,16+,17?/m0/s1
InChIKeyVLAHIQZTLWJXAP-SQHWGMCGSA-N
MW294.39 g/mol
LogP2.66
Rot. Bonds4

About methyl 2-hydroxy-2-[(1S,4S)-1,5,5-trimethyl-6-oxo-4-prop-1-en-2-ylcyclohex-2-en-1-yl]butanoate

methyl 2-hydroxy-2-[(1S,4S)-1,5,5-trimethyl-6-oxo-4-prop-1-en-2-ylcyclohex-2-en-1-yl]butanoate (PubChem CID 155929435) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is methyl 2-hydroxy-2-[(1S,4S)-1,5,5-trimethyl-6-oxo-4-prop-1-en-2-ylcyclohex-2-en-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-[(1S,4S)-1,5,5-trimethyl-6-oxo-4-prop-1-en-2-ylcyclohex-2-en-1-yl]butanoate
PubChem CID155929435
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namemethyl 2-hydroxy-2-[(1S,4S)-1,5,5-trimethyl-6-oxo-4-prop-1-en-2-ylcyclohex-2-en-1-yl]butanoate
SMILESC=C(C)[C@@H]1C=C[C@@](C)(C(O)(CC)C(=O)OC)C(=O)C1(C)C
InChIInChI=1S/C17H26O4/c1-8-17(20,14(19)21-7)16(6)10-9-12(11(2)3)15(4,5)13(16)18/h9-10,12,20H,2,8H2,1,3-7H3/t12-,16+,17?/m0/s1
InChIKeyVLAHIQZTLWJXAP-SQHWGMCGSA-N
XLogP2.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

methyl (1R,4S)-1-hydroxy-4-[(2S)-6-methyl-4-oxoheptan-2-yl]cyclohex-2-ene-1-carboxylate
CID 163038099
dimethyl (2R,3S)-2-[(2R)-2,6-dimethylhept-5-enyl]-2,3-dihydroxy-3-methylbutanedioate
CID 163078448
(2R,3R)-2-cyclopentyl-7-fluoro-2-hydroxy-3-(5-methoxy-5-oxopent-2-enyl)-4-oxoundecanoic acid
CID 57085883
methyl (2S)-2-[(2S,4aR)-4a,8-dimethyl-3,7-dioxo-2,4-dihydro-1H-naphthalen-2-yl]-2-hydroxypropanoate
CID 163037664
methyl (2R)-2-[(2S,4aS,8S,8aR)-4a,8-dimethyl-1,5-dioxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl]-2-hydroxypropanoate
CID 11748413
methyl (2R,3R,4S)-2-acetyl-3-hydroxy-1,1,7-trimethylspiro[3.5]non-7-ene-3-carboxylate
CID 11808098
Methyl 2-hydroxy-3-(2-methylidene-5-propan-2-ylidenecyclohexyl)-4-oxopentanoate
CID 11832811
Dimethyl 2-[(cyclohex-1-en-1-yl)methyl]-2-hydroxy-3-oxobutanedioate
CID 15723134
methyl (2S)-2-[(2R,4aR,8R,8aS)-4a,8-dimethyl-1,5-dioxo-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl]-2-hydroxypropanoate
CID 21627296
Methyl 2-hydroxy-5-methyl-2-(2-oxopropyl)-3-prop-1-en-2-ylhex-4-enoate
CID 102057423
methyl 2,2-dihydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-4-oxoheptanoate
CID 18642504
(2R,3R)-2-cyclopentyl-2-hydroxy-7,7-dimethyl-4-oxo-3-pent-2-enylundecanoic acid
CID 57112137

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-[(1S,4S)-1,5,5-trimethyl-6-oxo-4-prop-1-en-2-ylcyclohex-2-en-1-yl]butanoate?
The IUPAC name of methyl 2-hydroxy-2-[(1S,4S)-1,5,5-trimethyl-6-oxo-4-prop-1-en-2-ylcyclohex-2-en-1-yl]butanoate (CID 155929435) is methyl 2-hydroxy-2-[(1S,4S)-1,5,5-trimethyl-6-oxo-4-prop-1-en-2-ylcyclohex-2-en-1-yl]butanoate.
What is the SMILES notation for methyl 2-hydroxy-2-[(1S,4S)-1,5,5-trimethyl-6-oxo-4-prop-1-en-2-ylcyclohex-2-en-1-yl]butanoate?
The canonical SMILES for methyl 2-hydroxy-2-[(1S,4S)-1,5,5-trimethyl-6-oxo-4-prop-1-en-2-ylcyclohex-2-en-1-yl]butanoate is C=C(C)[C@@H]1C=C[C@@](C)(C(O)(CC)C(=O)OC)C(=O)C1(C)C.
What is the InChIKey of methyl 2-hydroxy-2-[(1S,4S)-1,5,5-trimethyl-6-oxo-4-prop-1-en-2-ylcyclohex-2-en-1-yl]butanoate?
The InChIKey is VLAHIQZTLWJXAP-SQHWGMCGSA-N. The full InChI is InChI=1S/C17H26O4/c1-8-17(20,14(19)21-7)16(6)10-9-12(11(2)3)15(4,5)13(16)18/h9-10,12,20H,2,8H2,1,3-7H3/t12-,16+,17?/m0/s1.
What are the key properties of methyl 2-hydroxy-2-[(1S,4S)-1,5,5-trimethyl-6-oxo-4-prop-1-en-2-ylcyclohex-2-en-1-yl]butanoate?
methyl 2-hydroxy-2-[(1S,4S)-1,5,5-trimethyl-6-oxo-4-prop-1-en-2-ylcyclohex-2-en-1-yl]butanoate has a molecular weight of 294.39 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-[(1S,4S)-1,5,5-trimethyl-6-oxo-4-prop-1-en-2-ylcyclohex-2-en-1-yl]butanoate is sourced from PubChem (CID 155929435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).