2-methylpropyl (E,4S)-4-(1-methylcyclohexyl)-5-oxohex-2-enoate

C17H28O3 — CID 163947322

IUPAC2-methylpropyl (E,4S)-4-(1-methylcyclohexyl)-5-oxohex-2-enoate
SMILESCC(=O)[C@@H](/C=C/C(=O)OCC(C)C)C1(C)CCCCC1
InChIInChI=1S/C17H28O3/c1-13(2)12-20-16(19)9-8-15(14(3)18)17(4)10-6-5-7-11-17/h8-9,13,15H,5-7,10-12H2,1-4H3/b9-8+/t15-/m1/s1
InChIKeyRWGPATJQOVASLO-XVJNWHFHSA-N
MW280.41 g/mol
LogP3.92
Rot. Bonds6

About 2-methylpropyl (E,4S)-4-(1-methylcyclohexyl)-5-oxohex-2-enoate

2-methylpropyl (E,4S)-4-(1-methylcyclohexyl)-5-oxohex-2-enoate (PubChem CID 163947322) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-methylpropyl (E,4S)-4-(1-methylcyclohexyl)-5-oxohex-2-enoate.

Molecular Properties

Compound Name2-methylpropyl (E,4S)-4-(1-methylcyclohexyl)-5-oxohex-2-enoate
PubChem CID163947322
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name2-methylpropyl (E,4S)-4-(1-methylcyclohexyl)-5-oxohex-2-enoate
SMILESCC(=O)[C@@H](/C=C/C(=O)OCC(C)C)C1(C)CCCCC1
InChIInChI=1S/C17H28O3/c1-13(2)12-20-16(19)9-8-15(14(3)18)17(4)10-6-5-7-11-17/h8-9,13,15H,5-7,10-12H2,1-4H3/b9-8+/t15-/m1/s1
InChIKeyRWGPATJQOVASLO-XVJNWHFHSA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Isodehydroluffariellolide
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4-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
CID 52942511
Methyl Aignopsanoate
CID 42631651
methyl (2E,4E,6E)-7-[(1S,4aS,8aR)-2-acetyl-3,6-dimethyl-1,4,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoate
CID 168297234
Chapecoderin C
CID 10245248
4-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 11370504
3-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
CID 44574392
Curcucomosin A
CID 46209660
methyl (1Z,5E)-4,4,8-trimethyl-7-oxocycloundeca-1,5-diene-1-carboxylate
CID 137656015
methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,6,6-tetramethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 9928019
methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-enylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 10021965

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (E,4S)-4-(1-methylcyclohexyl)-5-oxohex-2-enoate?
The IUPAC name of 2-methylpropyl (E,4S)-4-(1-methylcyclohexyl)-5-oxohex-2-enoate (CID 163947322) is 2-methylpropyl (E,4S)-4-(1-methylcyclohexyl)-5-oxohex-2-enoate.
What is the SMILES notation for 2-methylpropyl (E,4S)-4-(1-methylcyclohexyl)-5-oxohex-2-enoate?
The canonical SMILES for 2-methylpropyl (E,4S)-4-(1-methylcyclohexyl)-5-oxohex-2-enoate is CC(=O)[C@@H](/C=C/C(=O)OCC(C)C)C1(C)CCCCC1.
What is the InChIKey of 2-methylpropyl (E,4S)-4-(1-methylcyclohexyl)-5-oxohex-2-enoate?
The InChIKey is RWGPATJQOVASLO-XVJNWHFHSA-N. The full InChI is InChI=1S/C17H28O3/c1-13(2)12-20-16(19)9-8-15(14(3)18)17(4)10-6-5-7-11-17/h8-9,13,15H,5-7,10-12H2,1-4H3/b9-8+/t15-/m1/s1.
What are the key properties of 2-methylpropyl (E,4S)-4-(1-methylcyclohexyl)-5-oxohex-2-enoate?
2-methylpropyl (E,4S)-4-(1-methylcyclohexyl)-5-oxohex-2-enoate has a molecular weight of 280.41 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (E,4S)-4-(1-methylcyclohexyl)-5-oxohex-2-enoate is sourced from PubChem (CID 163947322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).