methyl (E)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]hept-2-enoate

C17H26O4 — CID 134974993

IUPACmethyl (E)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]hept-2-enoate
SMILESCCCC/C=C(\CC1=C(O)CC(C)(C)CC1=O)C(=O)OC
InChIInChI=1S/C17H26O4/c1-5-6-7-8-12(16(20)21-4)9-13-14(18)10-17(2,3)11-15(13)19/h8,18H,5-7,9-11H2,1-4H3/b12-8+
InChIKeyCUZGMFXBRUNGAZ-XYOKQWHBSA-N
MW294.39 g/mol
LogP3.87
Rot. Bonds6

About methyl (E)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]hept-2-enoate

methyl (E)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]hept-2-enoate (PubChem CID 134974993) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is methyl (E)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]hept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]hept-2-enoate
PubChem CID134974993
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namemethyl (E)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]hept-2-enoate
SMILESCCCC/C=C(\CC1=C(O)CC(C)(C)CC1=O)C(=O)OC
InChIInChI=1S/C17H26O4/c1-5-6-7-8-12(16(20)21-4)9-13-14(18)10-17(2,3)11-15(13)19/h8,18H,5-7,9-11H2,1-4H3/b12-8+
InChIKeyCUZGMFXBRUNGAZ-XYOKQWHBSA-N
XLogP3.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Cyclohexene-1-carboxylic acid, 2-(5-ethoxy-3-methyl-5-oxo-1,3-pentadienyl)-1,3-dimethyl-4-oxo-, ethyl ester, (E,E)-
CID 5466577
Chapecoderin A
CID 10246301
methyl (1Z,5E)-4,4,8-trimethyl-7-oxocycloundeca-1,5-diene-1-carboxylate
CID 137656015
methyl (4S)-4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-3-oxocyclohexene-1-carboxylate
CID 101636133
Methyl 5-(3-methoxy-3-oxopropyl)-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134132770
Methyl 5-[(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)methyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134145051
Serpendione
CID 10450072
methyl (4S)-4-[(2S)-6-methyl-4-oxoheptan-2-yl]-3-oxocyclohexene-1-carboxylate
CID 14702533
methyl (4R)-4-[(2S)-6-methyl-4-oxoheptan-2-yl]-3-oxocyclohexene-1-carboxylate
CID 14702534
methyl (4R)-4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-3-oxocyclohexene-1-carboxylate
CID 101636134
9alpha-Hydroxy-13-acetyltricho-2(12),10(11)-diene-3-one
CID 139585341
methyl (4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]-3-oxocyclohexene-1-carboxylate
CID 162971045

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]hept-2-enoate?
The IUPAC name of methyl (E)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]hept-2-enoate (CID 134974993) is methyl (E)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]hept-2-enoate.
What is the SMILES notation for methyl (E)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]hept-2-enoate?
The canonical SMILES for methyl (E)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]hept-2-enoate is CCCC/C=C(\CC1=C(O)CC(C)(C)CC1=O)C(=O)OC.
What is the InChIKey of methyl (E)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]hept-2-enoate?
The InChIKey is CUZGMFXBRUNGAZ-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H26O4/c1-5-6-7-8-12(16(20)21-4)9-13-14(18)10-17(2,3)11-15(13)19/h8,18H,5-7,9-11H2,1-4H3/b12-8+.
What are the key properties of methyl (E)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]hept-2-enoate?
methyl (E)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]hept-2-enoate has a molecular weight of 294.39 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]hept-2-enoate is sourced from PubChem (CID 134974993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).