methyl 3-methyl-5-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]pentanoate

C16H26O3 — CID 170989869

IUPACmethyl 3-methyl-5-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]pentanoate
SMILESCOC(=O)CC(C)CC[C@@H]1C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C16H26O3/c1-11(8-15(18)19-5)6-7-14-12(2)9-13(17)10-16(14,3)4/h9,11,14H,6-8,10H2,1-5H3/t11?,14-/m1/s1
InChIKeyLXAFWMZXNWEPSF-SBXXRYSUSA-N
MW266.38 g/mol
LogP3.53
Rot. Bonds5

About methyl 3-methyl-5-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]pentanoate

methyl 3-methyl-5-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]pentanoate (PubChem CID 170989869) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is methyl 3-methyl-5-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl 3-methyl-5-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]pentanoate
PubChem CID170989869
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Namemethyl 3-methyl-5-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]pentanoate
SMILESCOC(=O)CC(C)CC[C@@H]1C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C16H26O3/c1-11(8-15(18)19-5)6-7-14-12(2)9-13(17)10-16(14,3)4/h9,11,14H,6-8,10H2,1-5H3/t11?,14-/m1/s1
InChIKeyLXAFWMZXNWEPSF-SBXXRYSUSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-methyl-5-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]pentanoate with MolForge

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Related Compounds

2-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-6-pentyl-, ethyl ester
CID 100968
Aristoyunnolin C
CID 71665735
(-)-Juvabione
CID 86634
1-Cyclohexene-1-carboxylic acid, 4-(1,5-dimethyl-3-oxo-4-hexenyl)-, methyl ester
CID 557966
3-Cyclohexene-1-carboxylic acid, 1-methyl-4-(4-methyl-3-penten-1-yl)-, methyl ester
CID 89480
[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] 3-methylbutanoate
CID 145974452
Ethyl 6-heptyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 3789200
methyl 2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enoate
CID 14864224
Cespihypotin R
CID 25178793
methyl 3-[(1S,2S)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalen-1-yl]propanoate
CID 25227579
Callicarpic Acid B
CID 25227580
Juvabione
CID 442381

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-5-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]pentanoate?
The IUPAC name of methyl 3-methyl-5-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]pentanoate (CID 170989869) is methyl 3-methyl-5-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]pentanoate.
What is the SMILES notation for methyl 3-methyl-5-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]pentanoate?
The canonical SMILES for methyl 3-methyl-5-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]pentanoate is COC(=O)CC(C)CC[C@@H]1C(C)=CC(=O)CC1(C)C.
What is the InChIKey of methyl 3-methyl-5-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]pentanoate?
The InChIKey is LXAFWMZXNWEPSF-SBXXRYSUSA-N. The full InChI is InChI=1S/C16H26O3/c1-11(8-15(18)19-5)6-7-14-12(2)9-13(17)10-16(14,3)4/h9,11,14H,6-8,10H2,1-5H3/t11?,14-/m1/s1.
What are the key properties of methyl 3-methyl-5-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]pentanoate?
methyl 3-methyl-5-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]pentanoate has a molecular weight of 266.38 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-5-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]pentanoate is sourced from PubChem (CID 170989869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).