(3E,4aS,5S)-3-(3-bromobutylidene)-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one

C16H23BrO2 — CID 68964905

IUPAC(3E,4aS,5S)-3-(3-bromobutylidene)-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESCC1=C2CCC[C@H](O)[C@@]2(C)C/C(=C\CC(C)Br)C1=O
InChIInChI=1S/C16H23BrO2/c1-10(17)7-8-12-9-16(3)13(11(2)15(12)19)5-4-6-14(16)18/h8,10,14,18H,4-7,9H2,1-3H3/b12-8+/t10?,14-,16-/m0/s1
InChIKeyPHWTWJPHJZKPAX-YMHOKCALSA-N
MW327.26 g/mol
LogP3.93
Rot. Bonds2

About (3E,4aS,5S)-3-(3-bromobutylidene)-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one

(3E,4aS,5S)-3-(3-bromobutylidene)-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one (PubChem CID 68964905) has the molecular formula C16H23BrO2 and a molecular weight of 327.26 g/mol. Its IUPAC name is (3E,4aS,5S)-3-(3-bromobutylidene)-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one.

Molecular Properties

Compound Name(3E,4aS,5S)-3-(3-bromobutylidene)-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
PubChem CID68964905
Molecular FormulaC16H23BrO2
Molecular Weight327.26 g/mol
Exact Mass326.09
IUPAC Name(3E,4aS,5S)-3-(3-bromobutylidene)-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESCC1=C2CCC[C@H](O)[C@@]2(C)C/C(=C\CC(C)Br)C1=O
InChIInChI=1S/C16H23BrO2/c1-10(17)7-8-12-9-16(3)13(11(2)15(12)19)5-4-6-14(16)18/h8,10,14,18H,4-7,9H2,1-3H3/b12-8+/t10?,14-,16-/m0/s1
InChIKeyPHWTWJPHJZKPAX-YMHOKCALSA-N
XLogP3.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,4aS,5S)-3-(3-bromobutylidene)-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The IUPAC name of (3E,4aS,5S)-3-(3-bromobutylidene)-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one (CID 68964905) is (3E,4aS,5S)-3-(3-bromobutylidene)-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one.
What is the SMILES notation for (3E,4aS,5S)-3-(3-bromobutylidene)-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The canonical SMILES for (3E,4aS,5S)-3-(3-bromobutylidene)-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one is CC1=C2CCC[C@H](O)[C@@]2(C)C/C(=C\CC(C)Br)C1=O.
What is the InChIKey of (3E,4aS,5S)-3-(3-bromobutylidene)-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The InChIKey is PHWTWJPHJZKPAX-YMHOKCALSA-N. The full InChI is InChI=1S/C16H23BrO2/c1-10(17)7-8-12-9-16(3)13(11(2)15(12)19)5-4-6-14(16)18/h8,10,14,18H,4-7,9H2,1-3H3/b12-8+/t10?,14-,16-/m0/s1.
What are the key properties of (3E,4aS,5S)-3-(3-bromobutylidene)-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
(3E,4aS,5S)-3-(3-bromobutylidene)-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one has a molecular weight of 327.26 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4aS,5S)-3-(3-bromobutylidene)-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one is sourced from PubChem (CID 68964905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).