8-bromo-3-hydroxy-6-methyl-3-prop-1-en-2-yltricyclo[4.4.0.02,8]decan-7-one

C14H19BrO2 — CID 74007443

IUPAC8-bromo-3-hydroxy-6-methyl-3-prop-1-en-2-yltricyclo[4.4.0.02,8]decan-7-one
SMILESC=C(C)C1(O)CCC2(C)C(=O)C3(Br)CCC2C13
InChIInChI=1S/C14H19BrO2/c1-8(2)14(17)7-6-12(3)9-4-5-13(15,10(9)14)11(12)16/h9-10,17H,1,4-7H2,2-3H3
InChIKeyVLDCQYUFMFOFNM-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.84
Rot. Bonds1

About 8-bromo-3-hydroxy-6-methyl-3-prop-1-en-2-yltricyclo[4.4.0.02,8]decan-7-one

8-bromo-3-hydroxy-6-methyl-3-prop-1-en-2-yltricyclo[4.4.0.02,8]decan-7-one (PubChem CID 74007443) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is 8-bromo-3-hydroxy-6-methyl-3-prop-1-en-2-yltricyclo[4.4.0.02,8]decan-7-one.

Molecular Properties

Compound Name8-bromo-3-hydroxy-6-methyl-3-prop-1-en-2-yltricyclo[4.4.0.02,8]decan-7-one
PubChem CID74007443
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name8-bromo-3-hydroxy-6-methyl-3-prop-1-en-2-yltricyclo[4.4.0.02,8]decan-7-one
SMILESC=C(C)C1(O)CCC2(C)C(=O)C3(Br)CCC2C13
InChIInChI=1S/C14H19BrO2/c1-8(2)14(17)7-6-12(3)9-4-5-13(15,10(9)14)11(12)16/h9-10,17H,1,4-7H2,2-3H3
InChIKeyVLDCQYUFMFOFNM-UHFFFAOYSA-N
XLogP2.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,4S,6R,9S)-1,4,6,9-tetrabromotetracyclo[7.2.1.04,11.06,10]dodecane-5,12-dione
CID 14968549
(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-1,9-dihydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13a,13b-tetradecahydrocyclopenta[a]chrysen-13-one
CID 162938852
(1R,4R,7R)-7-bromo-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one
CID 101256815
(3S,3aR,8aR)-3-hydroxy-8a-methyl-3-prop-1-en-2-yl-1,2,3a,4,5,8-hexahydroazulene-6-carbaldehyde
CID 163073067
4-hydroxy-4-prop-1-en-2-ylcyclohexane-1-carbaldehyde
CID 130035890
(1R,2R,3S,4R,5R)-3,4,5-trimethyl-1-prop-1-en-2-ylcyclohexane-1,2,4-triol
CID 118501564
(1aR,4aS,7S,7aS,7bS)-7-hydroxy-1,1,4a,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-4-one
CID 7099861
(1R,3R,6R,7S)-1,3-dimethyl-5-propan-2-ylidenetricyclo[4.3.1.03,7]decan-2-one
CID 11031324
(8R,9R,10S,13S,14S)-16-bromo-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 67650259
(1S,4aS,7S,8aR)-1-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-6,7,8,8a-tetrahydro-5H-naphthalen-2-one
CID 11011928
(4R)-7-hydroxy-7-methyl-4-prop-1-en-2-yloxepan-2-one
CID 53297421
4-hydroxy-2,2,4-trimethyloxan-3-one
CID 14977611

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-hydroxy-6-methyl-3-prop-1-en-2-yltricyclo[4.4.0.02,8]decan-7-one?
The IUPAC name of 8-bromo-3-hydroxy-6-methyl-3-prop-1-en-2-yltricyclo[4.4.0.02,8]decan-7-one (CID 74007443) is 8-bromo-3-hydroxy-6-methyl-3-prop-1-en-2-yltricyclo[4.4.0.02,8]decan-7-one.
What is the SMILES notation for 8-bromo-3-hydroxy-6-methyl-3-prop-1-en-2-yltricyclo[4.4.0.02,8]decan-7-one?
The canonical SMILES for 8-bromo-3-hydroxy-6-methyl-3-prop-1-en-2-yltricyclo[4.4.0.02,8]decan-7-one is C=C(C)C1(O)CCC2(C)C(=O)C3(Br)CCC2C13.
What is the InChIKey of 8-bromo-3-hydroxy-6-methyl-3-prop-1-en-2-yltricyclo[4.4.0.02,8]decan-7-one?
The InChIKey is VLDCQYUFMFOFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-8(2)14(17)7-6-12(3)9-4-5-13(15,10(9)14)11(12)16/h9-10,17H,1,4-7H2,2-3H3.
What are the key properties of 8-bromo-3-hydroxy-6-methyl-3-prop-1-en-2-yltricyclo[4.4.0.02,8]decan-7-one?
8-bromo-3-hydroxy-6-methyl-3-prop-1-en-2-yltricyclo[4.4.0.02,8]decan-7-one has a molecular weight of 299.21 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-hydroxy-6-methyl-3-prop-1-en-2-yltricyclo[4.4.0.02,8]decan-7-one is sourced from PubChem (CID 74007443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).