(4R)-3,4,5,5-tetramethyl-4-(3-oxopentyl)cyclohex-2-en-1-one

C15H24O2 — CID 162934854

IUPAC(4R)-3,4,5,5-tetramethyl-4-(3-oxopentyl)cyclohex-2-en-1-one
SMILESCCC(=O)CC[C@@]1(C)C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C15H24O2/c1-6-12(16)7-8-15(5)11(2)9-13(17)10-14(15,3)4/h9H,6-8,10H2,1-5H3/t15-/m0/s1
InChIKeyCTDWGJUTLVEBAH-HNNXBMFYSA-N
MW236.35 g/mol
LogP3.70
Rot. Bonds4

About (4R)-3,4,5,5-tetramethyl-4-(3-oxopentyl)cyclohex-2-en-1-one

(4R)-3,4,5,5-tetramethyl-4-(3-oxopentyl)cyclohex-2-en-1-one (PubChem CID 162934854) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (4R)-3,4,5,5-tetramethyl-4-(3-oxopentyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R)-3,4,5,5-tetramethyl-4-(3-oxopentyl)cyclohex-2-en-1-one
PubChem CID162934854
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(4R)-3,4,5,5-tetramethyl-4-(3-oxopentyl)cyclohex-2-en-1-one
SMILESCCC(=O)CC[C@@]1(C)C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C15H24O2/c1-6-12(16)7-8-15(5)11(2)9-13(17)10-14(15,3)4/h9H,6-8,10H2,1-5H3/t15-/m0/s1
InChIKeyCTDWGJUTLVEBAH-HNNXBMFYSA-N
XLogP3.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Isophorone
CID 6544
(+)-Nootkatone
CID 1268142
Levoverbenone
CID 92874
beta-DAMASCONE
CID 5374527
(+-)-Piperitone
CID 6987
Ketoisophorone
CID 62374
DIHYDRO-beta-IONONE
CID 519382
alpha-Damascone
CID 520506
Piperitone, L-
CID 107561
(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one
CID 5366077
Verbenone, (A+-)-
CID 65724
Nerone
CID 35785

Frequently Asked Questions

What is the IUPAC name of (4R)-3,4,5,5-tetramethyl-4-(3-oxopentyl)cyclohex-2-en-1-one?
The IUPAC name of (4R)-3,4,5,5-tetramethyl-4-(3-oxopentyl)cyclohex-2-en-1-one (CID 162934854) is (4R)-3,4,5,5-tetramethyl-4-(3-oxopentyl)cyclohex-2-en-1-one.
What is the SMILES notation for (4R)-3,4,5,5-tetramethyl-4-(3-oxopentyl)cyclohex-2-en-1-one?
The canonical SMILES for (4R)-3,4,5,5-tetramethyl-4-(3-oxopentyl)cyclohex-2-en-1-one is CCC(=O)CC[C@@]1(C)C(C)=CC(=O)CC1(C)C.
What is the InChIKey of (4R)-3,4,5,5-tetramethyl-4-(3-oxopentyl)cyclohex-2-en-1-one?
The InChIKey is CTDWGJUTLVEBAH-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H24O2/c1-6-12(16)7-8-15(5)11(2)9-13(17)10-14(15,3)4/h9H,6-8,10H2,1-5H3/t15-/m0/s1.
What are the key properties of (4R)-3,4,5,5-tetramethyl-4-(3-oxopentyl)cyclohex-2-en-1-one?
(4R)-3,4,5,5-tetramethyl-4-(3-oxopentyl)cyclohex-2-en-1-one has a molecular weight of 236.35 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3,4,5,5-tetramethyl-4-(3-oxopentyl)cyclohex-2-en-1-one is sourced from PubChem (CID 162934854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).