(1S,5R)-5-dodecylbicyclo[3.2.1]oct-2-en-8-one

C20H34O — CID 15254960

IUPAC(1S,5R)-5-dodecylbicyclo[3.2.1]oct-2-en-8-one
SMILESCCCCCCCCCCCC[C@]12CC=C[C@H](CC1)C2=O
InChIInChI=1S/C20H34O/c1-2-3-4-5-6-7-8-9-10-11-15-20-16-12-13-18(14-17-20)19(20)21/h12-13,18H,2-11,14-17H2,1H3/t18-,20+/m1/s1
InChIKeyUCJVFFKTWNGOFN-QUCCMNQESA-N
MW290.49 g/mol
LogP6.22
Rot. Bonds11

About (1S,5R)-5-dodecylbicyclo[3.2.1]oct-2-en-8-one

(1S,5R)-5-dodecylbicyclo[3.2.1]oct-2-en-8-one (PubChem CID 15254960) has the molecular formula C20H34O and a molecular weight of 290.49 g/mol. Its IUPAC name is (1S,5R)-5-dodecylbicyclo[3.2.1]oct-2-en-8-one.

Molecular Properties

Compound Name(1S,5R)-5-dodecylbicyclo[3.2.1]oct-2-en-8-one
PubChem CID15254960
Molecular FormulaC20H34O
Molecular Weight290.49 g/mol
Exact Mass290.26
IUPAC Name(1S,5R)-5-dodecylbicyclo[3.2.1]oct-2-en-8-one
SMILESCCCCCCCCCCCC[C@]12CC=C[C@H](CC1)C2=O
InChIInChI=1S/C20H34O/c1-2-3-4-5-6-7-8-9-10-11-15-20-16-12-13-18(14-17-20)19(20)21/h12-13,18H,2-11,14-17H2,1H3/t18-,20+/m1/s1
InChIKeyUCJVFFKTWNGOFN-QUCCMNQESA-N
XLogP6.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.49
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S)-1-dodecylbicyclo[3.2.1]oct-2-en-8-one
CID 134922424
1-(3-chloropropyl)-6-oxabicyclo[3.2.1]oct-3-en-7-one
CID 130003533
(1S,5R)-5-(hydroxymethyl)-5-nonylcyclopent-2-en-1-ol
CID 10657705
1-heptylcyclohex-3-ene-1-carbaldehyde
CID 174431256
1-pentylbicyclo[2.2.2]octane
CID 13184608
4,4-dihexylcyclohexane-1-carboxylic acid
CID 142634765
1,1-di(nonyl)cyclopentane
CID 154318487
1,1-dioctylcyclopentane
CID 54295272
1,1-dihexadecylcyclopentane
CID 141255150
9,9-didodecyl-2,4,6,8-tetrazabicyclo[3.3.1]nonane-3,7-dione
CID 122386122
14,14-dichloro-3,11-diheptoxydispiro[5.1.58.16]tetradecan-7-one
CID 18633597
2-hexyl-2,5,5-trimethylcyclopentan-1-one
CID 23346843

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-5-dodecylbicyclo[3.2.1]oct-2-en-8-one?
The IUPAC name of (1S,5R)-5-dodecylbicyclo[3.2.1]oct-2-en-8-one (CID 15254960) is (1S,5R)-5-dodecylbicyclo[3.2.1]oct-2-en-8-one.
What is the SMILES notation for (1S,5R)-5-dodecylbicyclo[3.2.1]oct-2-en-8-one?
The canonical SMILES for (1S,5R)-5-dodecylbicyclo[3.2.1]oct-2-en-8-one is CCCCCCCCCCCC[C@]12CC=C[C@H](CC1)C2=O.
What is the InChIKey of (1S,5R)-5-dodecylbicyclo[3.2.1]oct-2-en-8-one?
The InChIKey is UCJVFFKTWNGOFN-QUCCMNQESA-N. The full InChI is InChI=1S/C20H34O/c1-2-3-4-5-6-7-8-9-10-11-15-20-16-12-13-18(14-17-20)19(20)21/h12-13,18H,2-11,14-17H2,1H3/t18-,20+/m1/s1.
What are the key properties of (1S,5R)-5-dodecylbicyclo[3.2.1]oct-2-en-8-one?
(1S,5R)-5-dodecylbicyclo[3.2.1]oct-2-en-8-one has a molecular weight of 290.49 g/mol, XLogP of 6.22, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-5-dodecylbicyclo[3.2.1]oct-2-en-8-one is sourced from PubChem (CID 15254960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).