[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyl-4-methyl-5-oxohexanoate

C19H30O4 — CID 174476747

IUPAC[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyl-4-methyl-5-oxohexanoate
SMILESCC(=O)C(C)(CCC(=O)OC1C[C@H]2CC[C@@]1(C)C2(C)C)C(C)=O
InChIInChI=1S/C19H30O4/c1-12(20)18(5,13(2)21)9-8-16(22)23-15-11-14-7-10-19(15,6)17(14,3)4/h14-15H,7-11H2,1-6H3/t14-,15?,19-/m1/s1
InChIKeyIAZMWUQMXBLDHF-NQUBZZJWSA-N
MW322.44 g/mol
LogP3.71
Rot. Bonds6

About [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyl-4-methyl-5-oxohexanoate

[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyl-4-methyl-5-oxohexanoate (PubChem CID 174476747) has the molecular formula C19H30O4 and a molecular weight of 322.44 g/mol. Its IUPAC name is [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyl-4-methyl-5-oxohexanoate.

Molecular Properties

Compound Name[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyl-4-methyl-5-oxohexanoate
PubChem CID174476747
Molecular FormulaC19H30O4
Molecular Weight322.44 g/mol
Exact Mass322.21
IUPAC Name[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyl-4-methyl-5-oxohexanoate
SMILESCC(=O)C(C)(CCC(=O)OC1C[C@H]2CC[C@@]1(C)C2(C)C)C(C)=O
InChIInChI=1S/C19H30O4/c1-12(20)18(5,13(2)21)9-8-16(22)23-15-11-14-7-10-19(15,6)17(14,3)4/h14-15H,7-11H2,1-6H3/t14-,15?,19-/m1/s1
InChIKeyIAZMWUQMXBLDHF-NQUBZZJWSA-N
XLogP3.71
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyl-4-methyl-5-oxohexanoate with MolForge

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Launch Full Analysis

Related Compounds

bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate
CID 18003095
4-oxo-4-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butanoic acid
CID 67133080
bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate
CID 168962192
[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate
CID 46738620
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-ethoxypropanoate
CID 78925584
acetic acid;[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] octanoate
CID 174817653
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 6950273
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214
3-oxo-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propanoic acid
CID 917424
bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,2,3,3-tetramethylbutanedioate
CID 11374256
[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate
CID 123733443
trimethyl-[2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 19915989

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyl-4-methyl-5-oxohexanoate?
The IUPAC name of [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyl-4-methyl-5-oxohexanoate (CID 174476747) is [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyl-4-methyl-5-oxohexanoate.
What is the SMILES notation for [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyl-4-methyl-5-oxohexanoate?
The canonical SMILES for [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyl-4-methyl-5-oxohexanoate is CC(=O)C(C)(CCC(=O)OC1C[C@H]2CC[C@@]1(C)C2(C)C)C(C)=O.
What is the InChIKey of [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyl-4-methyl-5-oxohexanoate?
The InChIKey is IAZMWUQMXBLDHF-NQUBZZJWSA-N. The full InChI is InChI=1S/C19H30O4/c1-12(20)18(5,13(2)21)9-8-16(22)23-15-11-14-7-10-19(15,6)17(14,3)4/h14-15H,7-11H2,1-6H3/t14-,15?,19-/m1/s1.
What are the key properties of [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyl-4-methyl-5-oxohexanoate?
[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyl-4-methyl-5-oxohexanoate has a molecular weight of 322.44 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyl-4-methyl-5-oxohexanoate is sourced from PubChem (CID 174476747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).