(1S,2R,6R,7R)-4-pentyltricyclo[5.2.1.02,6]dec-4-en-3-one

C15H22O — CID 11790668

IUPAC(1S,2R,6R,7R)-4-pentyltricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCCCCCC1=C[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1=O
InChIInChI=1S/C15H22O/c1-2-3-4-5-12-9-13-10-6-7-11(8-10)14(13)15(12)16/h9-11,13-14H,2-8H2,1H3/t10-,11+,13+,14-/m1/s1
InChIKeyATBDLWVRGAYVHW-UVLXDEKHSA-N
MW218.34 g/mol
LogP3.74
Rot. Bonds4

About (1S,2R,6R,7R)-4-pentyltricyclo[5.2.1.02,6]dec-4-en-3-one

(1S,2R,6R,7R)-4-pentyltricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 11790668) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (1S,2R,6R,7R)-4-pentyltricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

Compound Name(1S,2R,6R,7R)-4-pentyltricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID11790668
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(1S,2R,6R,7R)-4-pentyltricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCCCCCC1=C[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1=O
InChIInChI=1S/C15H22O/c1-2-3-4-5-12-9-13-10-6-7-11(8-10)14(13)15(12)16/h9-11,13-14H,2-8H2,1H3/t10-,11+,13+,14-/m1/s1
InChIKeyATBDLWVRGAYVHW-UVLXDEKHSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-hexyltricyclo[5.2.1.02,6]dec-4-en-3-one
CID 14247877
4-trimethylsilyltricyclo[5.2.1.02,6]dec-4-en-3-one
CID 72789804
(4R)-4-hydroxy-2-pentylcyclopent-2-en-1-one
CID 13158022
(2S)-4-hexadecyl-2-methyl-2H-furan-5-one
CID 14188599
(2R)-4-heptyl-2-methyl-2H-furan-5-one
CID 10774282
1,2-diheptylcyclopropene
CID 557048
2,5-dipentylcyclohexa-2,5-diene-1,4-dione
CID 11149332
2,6-diheptylcyclohexa-2,5-diene-1,4-dione
CID 169217749
3-docosylpyrrole-2,5-dione
CID 57312811
3-pentadecylpyrrole-2,5-dione
CID 15598201
1-butyl-2-hexylcyclopropene
CID 134897823
2-dodecylcyclohexa-2,4-dien-1-one
CID 67242376

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7R)-4-pentyltricyclo[5.2.1.02,6]dec-4-en-3-one?
The IUPAC name of (1S,2R,6R,7R)-4-pentyltricyclo[5.2.1.02,6]dec-4-en-3-one (CID 11790668) is (1S,2R,6R,7R)-4-pentyltricyclo[5.2.1.02,6]dec-4-en-3-one.
What is the SMILES notation for (1S,2R,6R,7R)-4-pentyltricyclo[5.2.1.02,6]dec-4-en-3-one?
The canonical SMILES for (1S,2R,6R,7R)-4-pentyltricyclo[5.2.1.02,6]dec-4-en-3-one is CCCCCC1=C[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1=O.
What is the InChIKey of (1S,2R,6R,7R)-4-pentyltricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is ATBDLWVRGAYVHW-UVLXDEKHSA-N. The full InChI is InChI=1S/C15H22O/c1-2-3-4-5-12-9-13-10-6-7-11(8-10)14(13)15(12)16/h9-11,13-14H,2-8H2,1H3/t10-,11+,13+,14-/m1/s1.
What are the key properties of (1S,2R,6R,7R)-4-pentyltricyclo[5.2.1.02,6]dec-4-en-3-one?
(1S,2R,6R,7R)-4-pentyltricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 218.34 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7R)-4-pentyltricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 11790668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).