(1S,3R,6R)-3,7,7-trimethyl-3-(4-oxopentyl)bicyclo[4.1.0]heptan-2-one

C15H24O2 — CID 10514006

IUPAC(1S,3R,6R)-3,7,7-trimethyl-3-(4-oxopentyl)bicyclo[4.1.0]heptan-2-one
SMILESCC(=O)CCC[C@]1(C)CC[C@@H]2[C@H](C1=O)C2(C)C
InChIInChI=1S/C15H24O2/c1-10(16)6-5-8-15(4)9-7-11-12(13(15)17)14(11,2)3/h11-12H,5-9H2,1-4H3/t11-,12-,15-/m1/s1
InChIKeyRFELJYKLDYPHIW-LALPHHSUSA-N
MW236.35 g/mol
LogP3.39
Rot. Bonds4

About (1S,3R,6R)-3,7,7-trimethyl-3-(4-oxopentyl)bicyclo[4.1.0]heptan-2-one

(1S,3R,6R)-3,7,7-trimethyl-3-(4-oxopentyl)bicyclo[4.1.0]heptan-2-one (PubChem CID 10514006) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1S,3R,6R)-3,7,7-trimethyl-3-(4-oxopentyl)bicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1S,3R,6R)-3,7,7-trimethyl-3-(4-oxopentyl)bicyclo[4.1.0]heptan-2-one
PubChem CID10514006
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1S,3R,6R)-3,7,7-trimethyl-3-(4-oxopentyl)bicyclo[4.1.0]heptan-2-one
SMILESCC(=O)CCC[C@]1(C)CC[C@@H]2[C@H](C1=O)C2(C)C
InChIInChI=1S/C15H24O2/c1-10(16)6-5-8-15(4)9-7-11-12(13(15)17)14(11,2)3/h11-12H,5-9H2,1-4H3/t11-,12-,15-/m1/s1
InChIKeyRFELJYKLDYPHIW-LALPHHSUSA-N
XLogP3.39
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 ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,3R,6R)-3,7,7-trimethyl-3-(4-oxopentyl)bicyclo[4.1.0]heptan-2-one with MolForge

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Related Compounds

cis-(2R,5S)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methyl-2-(4-oxopentyl)cyclohexan-1-one
CID 101163519
(1S,3R,6R)-3-methyl-3-(2-oxopropyl)bicyclo[4.1.0]heptan-2-one
CID 10631224
5-[1-(cyclopropylmethyl)cyclopropyl]pentan-2-one
CID 89310191
2-methyl-2-(4-oxopentyl)cyclohexane-1,3-dione
CID 18348313
6-methyl-3-methylidene-6-(4-oxopentyl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one
CID 85264591
2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one
CID 536789
(2R)-2-(2-hydroxyethyl)-2-methyl-5-propan-2-ylcyclopentan-1-one
CID 71426371
trans-(2S,5S)-2-(2-hydroxyethyl)-2-methyl-5-propan-2-ylcyclopentan-1-one
CID 130909824
8-methyl-3-(4-oxopentyl)-1,3-diazaspiro[4.5]decane-2,4-dione
CID 62025169
(1R,4R)-1,7,7-trimethyl-3-[(1R,2S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl]bicyclo[2.2.1]heptan-2-one
CID 10936436
1-cyclobutylheptane-1,6-dione
CID 59531069
6,6-dimethylbicyclo[3.1.0]hexan-2-one
CID 12740328

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6R)-3,7,7-trimethyl-3-(4-oxopentyl)bicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1S,3R,6R)-3,7,7-trimethyl-3-(4-oxopentyl)bicyclo[4.1.0]heptan-2-one (CID 10514006) is (1S,3R,6R)-3,7,7-trimethyl-3-(4-oxopentyl)bicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1S,3R,6R)-3,7,7-trimethyl-3-(4-oxopentyl)bicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1S,3R,6R)-3,7,7-trimethyl-3-(4-oxopentyl)bicyclo[4.1.0]heptan-2-one is CC(=O)CCC[C@]1(C)CC[C@@H]2[C@H](C1=O)C2(C)C.
What is the InChIKey of (1S,3R,6R)-3,7,7-trimethyl-3-(4-oxopentyl)bicyclo[4.1.0]heptan-2-one?
The InChIKey is RFELJYKLDYPHIW-LALPHHSUSA-N. The full InChI is InChI=1S/C15H24O2/c1-10(16)6-5-8-15(4)9-7-11-12(13(15)17)14(11,2)3/h11-12H,5-9H2,1-4H3/t11-,12-,15-/m1/s1.
What are the key properties of (1S,3R,6R)-3,7,7-trimethyl-3-(4-oxopentyl)bicyclo[4.1.0]heptan-2-one?
(1S,3R,6R)-3,7,7-trimethyl-3-(4-oxopentyl)bicyclo[4.1.0]heptan-2-one has a molecular weight of 236.35 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6R)-3,7,7-trimethyl-3-(4-oxopentyl)bicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 10514006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).